HEXYL ISOTHIOCYANATE

General Information

From www.fda.gov

2D Structure
CID	81257
IUPAC Name	hexyl thiocyanate
InChI	InChI=1S/C7H13NS/c1-2-3-4-5-6-9-7-8/h2-6H2,1H3
InChI Key	BESHFZBHEPQOSU-UHFFFAOYSA-N
Canonical SMILES	CCCCCCSC#N
Molecular Formula	C7H13NS

From Pubchem

Property Name	Property Value
Molecular Weight	143.248
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Complexity	92.3
CACTVS Substructure Key Fingerprint	A A A D c c B i A A B A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A H A Q A A A A A C A C E Q A C C A A A A A A g Q A A A A A A A A A A A A A B A A A A A A A A A A A A I g A A A A A A A A A A A A A A E A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	49.1
Monoisotopic Mass	143.077
Exact Mass	143.077
XLogP3	None
XLogP3-AA	3.3
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	9
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

From Pubchem

Kingdom	Organic compounds
Superclass	Organosulfur compounds
Class	Thiocyanates
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Thiocyanates
Alternative Parents	Organopnictogen compounds Hydrocarbon derivatives Organonitrogen compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Sulfenyl compound - Thiocyanate - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as thiocyanates. These are salts or esters of thiocyanic acid, with the general formula RSC#N (R=alkyl, aryl).

From ClassyFire