[(E)-1-phenylsulfanylpent-1-en-2-yl] thiocyanate

C12H13NS2 — CID 91715400

IUPAC[(E)-1-phenylsulfanylpent-1-en-2-yl] thiocyanate
SMILESCCC/C(=C\Sc1ccccc1)SC#N
InChIInChI=1S/C12H13NS2/c1-2-6-12(15-10-13)9-14-11-7-4-3-5-8-11/h3-5,7-9H,2,6H2,1H3/b12-9+
InChIKeyLUEULNABSAWKDV-FMIVXFBMSA-N
MW235.38 g/mol
LogP4.63
Rot. Bonds5

About [(E)-1-phenylsulfanylpent-1-en-2-yl] thiocyanate

[(E)-1-phenylsulfanylpent-1-en-2-yl] thiocyanate (PubChem CID 91715400) has the molecular formula C12H13NS2 and a molecular weight of 235.38 g/mol. Its IUPAC name is [(E)-1-phenylsulfanylpent-1-en-2-yl] thiocyanate.

Molecular Properties

Compound Name[(E)-1-phenylsulfanylpent-1-en-2-yl] thiocyanate
PubChem CID91715400
Molecular FormulaC12H13NS2
Molecular Weight235.38 g/mol
Exact Mass235.05
IUPAC Name[(E)-1-phenylsulfanylpent-1-en-2-yl] thiocyanate
SMILESCCC/C(=C\Sc1ccccc1)SC#N
InChIInChI=1S/C12H13NS2/c1-2-6-12(15-10-13)9-14-11-7-4-3-5-8-11/h3-5,7-9H,2,6H2,1H3/b12-9+
InChIKeyLUEULNABSAWKDV-FMIVXFBMSA-N
XLogP4.63
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.38
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

[(1Z,6Z)-1,6,7-tris(phenylsulfanyl)hepta-1,6-dien-2-yl]sulfanylbenzene
CID 11364539
1-chloro-4-[(Z)-1-phenylsulfanyldec-1-en-2-yl]sulfanylbenzene
CID 134935365
ethyl (E)-2-cyano-3-phenylsulfanylprop-2-enoate
CID 6081239
N,N-dimethyl-2,3-bis(phenylsulfanyl)prop-2-en-1-amine
CID 5246314
2-[(2-methylphenyl)sulfanylmethylidene]pentanenitrile
CID 139616091
2-[(3-methylphenyl)sulfanylmethylidene]butanenitrile
CID 139616122
2-[(4-phenylphenyl)sulfanylmethylidene]pentanoic acid
CID 175107636
2-[(4-bromophenyl)sulfanylmethylidene]butanenitrile
CID 139616155
diethyl 2-(phenylsulfanylmethylidene)propanedioate
CID 11208259
[(E)-non-4-en-4-yl]sulfanylbenzene
CID 177448686
(4,4-diethoxy-1-phenylsulfanylbut-1-en-2-yl)sulfanylbenzene
CID 71379103
[(Z)-4,4-diethoxy-2-methylsulfanylbut-1-enyl]sulfanylbenzene
CID 11243478

Frequently Asked Questions

What is the IUPAC name of [(E)-1-phenylsulfanylpent-1-en-2-yl] thiocyanate?
The IUPAC name of [(E)-1-phenylsulfanylpent-1-en-2-yl] thiocyanate (CID 91715400) is [(E)-1-phenylsulfanylpent-1-en-2-yl] thiocyanate.
What is the SMILES notation for [(E)-1-phenylsulfanylpent-1-en-2-yl] thiocyanate?
The canonical SMILES for [(E)-1-phenylsulfanylpent-1-en-2-yl] thiocyanate is CCC/C(=C\Sc1ccccc1)SC#N.
What is the InChIKey of [(E)-1-phenylsulfanylpent-1-en-2-yl] thiocyanate?
The InChIKey is LUEULNABSAWKDV-FMIVXFBMSA-N. The full InChI is InChI=1S/C12H13NS2/c1-2-6-12(15-10-13)9-14-11-7-4-3-5-8-11/h3-5,7-9H,2,6H2,1H3/b12-9+.
What are the key properties of [(E)-1-phenylsulfanylpent-1-en-2-yl] thiocyanate?
[(E)-1-phenylsulfanylpent-1-en-2-yl] thiocyanate has a molecular weight of 235.38 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-phenylsulfanylpent-1-en-2-yl] thiocyanate is sourced from PubChem (CID 91715400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).