Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Organosulfur compounds
Class	Isothiocyanates
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Isothiocyanates
Alternative Parents	Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
Molecular Framework	Aliphatic acyclic compounds
Substituents	Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

3D Structure

Associated Targets(non-human)

Pectobacterium carotovorum (295 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

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1 results found

Lot Number	Certificate Type	Date	Item
J1621072	Certificate of Analysis	Jul 15, 2024	H140574

Chemical and Physical Properties

Sensitivity	Moisture Sensitive
Refractive Index	1.489
Flash Point(°F)	223°F
Flash Point(°C)	106℃
Boil Point(°C)	233℃
Molecular Weight	157.280 g/mol
XLogP3	4.500
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Exact Mass	157.093 Da
Monoisotopic Mass	157.093 Da
Topological Polar Surface Area	44.500 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	106.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

Solution Calculators

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Reviews

Canonical Smiles	CCCCCCCN=C=S
IUPAC Name	1-isothiocyanatoheptane
InChIKey	LIPUQNPCPLDDBO-UHFFFAOYSA-N
INCHI	1S/C8H15NS/c1-2-3-4-5-6-7-9-8-10/h2-7H2,1H3
Isomeric SMILES	CCCCCCCN=C=S
Molecular Weight	157.28
Beilstein	1754818
Reaxy-Rn	1754818
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1754818&ln=

1-Heptyl isothiocyanate - ≥96% , CAS No.4426-83-9

Specifications