4-Pentenyl Isothiocyanate

CAT: 1596-AR-T04916-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAS Number

18060-79-2

Molecular Formula

C6H9NS

Molecular Weight

127.21

API Name

Thiocyanate

Chemical Information

4-Pentenyl isothiocyanate

5-isothiocyanato-1-pentene is an isothiocyanate.

CAS Number	18060-79-2
PubChem CID	87436
IUPAC Name	5-isothiocyanatopent-1-ene
Molecular Formula	C6H9NS
Molecular Weight	127.21
XLogP	3.1
Topological Polar Surface Area	44.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Heavy Atom Count	8
Formal Charge	0
Complexity	103

SMILES

C=CCCCN=C=S

InChI

InChI=1S/C6H9NS/c1-2-3-4-5-7-6-8/h2H,1,3-5H2

InChIKey

DBISBKDNOKIADM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 18060-79-2

CID: 87436

Formula: C6H9NS

MW: 127.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	127.21
XLogP3	3.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	127.04557046
Monoisotopic Mass	127.04557046
Topological Polar Surface Area	44.5 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	103
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-T04917-01	Isopropyl Isothiocyanate
AR-T04915-01	Ethoxycarbonyl Isothiocyanate
AR-T04918-01	2-Butyl Isothiocyanate
AR-T04920-01	2,6-Dimethylphenyl Isothiocyanate
AR-D06418-01	Daprodustat Impurity 10 (Cyclohexyl Isothiocyanate)
AR-P01183-01	Pentyl 4-Hydroxybenzoate
AR-E01451-01	4-isothiocyanato-2- (trifluoromethyl) benzonitrile
AR-P01424	4-Methyl-2-Pentanol
AR-E01789-01	Erucin (4- (Methylthiol) -1- (Isothiocyanato) butane)
AR-O00999-01	4-methyl-pentyl Orlistat

Catalog	Name
HY-W269799-01	4-Pentenyl isothiocyanate
HY-W269799R	4-Pentenyl isothiocyanate (Standard)
DAA66278-01	4-Methoxycarbonylphenyl isothiocyanate
DAA52987-01	4-Phenoxyphenyl isothiocyanate
285475-01	4-Nitrophenyl isothiocyanate
281687-01	4-Methoxyphenyl isothiocyanate
278006-01	4-Fluorophenyl isothiocyanate
TRC-H829680-500MG	4-Hydroxybenzyl Isothiocyanate
sc-284208A	4-Chlorobenzoyl isothiocyanate
TRC-M226110-100MG	4-Methoxybenzyl Isothiocyanate