3-phenyl-5-sulfanylidenehexanenitrile

C12H13NS — CID 147282192

IUPAC3-phenyl-5-sulfanylidenehexanenitrile
SMILESCC(=S)CC(CC#N)c1ccccc1
InChIInChI=1S/C12H13NS/c1-10(14)9-12(7-8-13)11-5-3-2-4-6-11/h2-6,12H,7,9H2,1H3
InChIKeyCSNKAIJSWHKQAY-UHFFFAOYSA-N
MW203.31 g/mol
LogP3.46
Rot. Bonds4

About 3-phenyl-5-sulfanylidenehexanenitrile

3-phenyl-5-sulfanylidenehexanenitrile (PubChem CID 147282192) has the molecular formula C12H13NS and a molecular weight of 203.31 g/mol. Its IUPAC name is 3-phenyl-5-sulfanylidenehexanenitrile.

Molecular Properties

Compound Name3-phenyl-5-sulfanylidenehexanenitrile
PubChem CID147282192
Molecular FormulaC12H13NS
Molecular Weight203.31 g/mol
Exact Mass203.08
IUPAC Name3-phenyl-5-sulfanylidenehexanenitrile
SMILESCC(=S)CC(CC#N)c1ccccc1
InChIInChI=1S/C12H13NS/c1-10(14)9-12(7-8-13)11-5-3-2-4-6-11/h2-6,12H,7,9H2,1H3
InChIKeyCSNKAIJSWHKQAY-UHFFFAOYSA-N
XLogP3.46
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3R)-5-oxo-3-phenylhexanenitrile
CID 134857504
4-phenylnonane-2-thione
CID 23365648
3,4-diphenylbutanenitrile
CID 57019380
6-amino-3-phenylhexanenitrile
CID 82404876
3-(4-chlorophenyl)-4-cyanobutanoic acid
CID 83708650
3-(4-hydroxyphenyl)-3-phenylpropanenitrile
CID 150364879
4-(4-methylphenyl)sulfanyloxy-3-phenylbutanenitrile
CID 153371127
3-(3-methylphenyl)pentanedinitrile
CID 20546281
3-(2-methylsulfanylphenyl)pentanedinitrile
CID 20546493
3-(2-methylsulfanylanilino)-3-phenylpropanenitrile
CID 107644742
(3S,4S)-4-(dimethylamino)-3-phenylpentanenitrile
CID 102152439
(3R)-4-hydroxy-3-(4-phenylmethoxyphenyl)butanenitrile
CID 142968538

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-sulfanylidenehexanenitrile?
The IUPAC name of 3-phenyl-5-sulfanylidenehexanenitrile (CID 147282192) is 3-phenyl-5-sulfanylidenehexanenitrile.
What is the SMILES notation for 3-phenyl-5-sulfanylidenehexanenitrile?
The canonical SMILES for 3-phenyl-5-sulfanylidenehexanenitrile is CC(=S)CC(CC#N)c1ccccc1.
What is the InChIKey of 3-phenyl-5-sulfanylidenehexanenitrile?
The InChIKey is CSNKAIJSWHKQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NS/c1-10(14)9-12(7-8-13)11-5-3-2-4-6-11/h2-6,12H,7,9H2,1H3.
What are the key properties of 3-phenyl-5-sulfanylidenehexanenitrile?
3-phenyl-5-sulfanylidenehexanenitrile has a molecular weight of 203.31 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-sulfanylidenehexanenitrile is sourced from PubChem (CID 147282192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).