2-(3-phenylpropylsulfanyl)acetonitrile

C11H13NS — CID 82180867

IUPAC2-(3-phenylpropylsulfanyl)acetonitrile
SMILESN#CCSCCCc1ccccc1
InChIInChI=1S/C11H13NS/c12-8-10-13-9-4-7-11-5-2-1-3-6-11/h1-3,5-6H,4,7,9-10H2
InChIKeyNVYCLSDBILQOAO-UHFFFAOYSA-N
MW191.30 g/mol
LogP2.88
Rot. Bonds5

About 2-(3-phenylpropylsulfanyl)acetonitrile

2-(3-phenylpropylsulfanyl)acetonitrile (PubChem CID 82180867) has the molecular formula C11H13NS and a molecular weight of 191.30 g/mol. Its IUPAC name is 2-(3-phenylpropylsulfanyl)acetonitrile.

Molecular Properties

Compound Name2-(3-phenylpropylsulfanyl)acetonitrile
PubChem CID82180867
Molecular FormulaC11H13NS
Molecular Weight191.30 g/mol
Exact Mass191.08
IUPAC Name2-(3-phenylpropylsulfanyl)acetonitrile
SMILESN#CCSCCCc1ccccc1
InChIInChI=1S/C11H13NS/c12-8-10-13-9-4-7-11-5-2-1-3-6-11/h1-3,5-6H,4,7,9-10H2
InChIKeyNVYCLSDBILQOAO-UHFFFAOYSA-N
XLogP2.88
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-phenylbutylbenzene
CID 141301927
3-(3-phenylpropylsulfanyl)propanoic acid
CID 24691537
2-but-2-ynylsulfanylethylbenzene
CID 10997826
5-ethylsulfanylpentylbenzene
CID 90738401
methane;4-phenylbutylbenzene
CID 173386802
hafnium;4-phenylbutylbenzene
CID 175889972
1,4-bis(3-phenylpropyl)benzene
CID 59467322
CID 159131095
CID 159131095
S-(3-phenylpropyl) ethanethioate
CID 11008825
3-phenyl-2-tritiopropanenitrile
CID 58498504
4-[4-(5-phenylpentyl)phenyl]benzonitrile
CID 101022686
4-(8-phenyloctyl)benzonitrile
CID 21257462

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylpropylsulfanyl)acetonitrile?
The IUPAC name of 2-(3-phenylpropylsulfanyl)acetonitrile (CID 82180867) is 2-(3-phenylpropylsulfanyl)acetonitrile.
What is the SMILES notation for 2-(3-phenylpropylsulfanyl)acetonitrile?
The canonical SMILES for 2-(3-phenylpropylsulfanyl)acetonitrile is N#CCSCCCc1ccccc1.
What is the InChIKey of 2-(3-phenylpropylsulfanyl)acetonitrile?
The InChIKey is NVYCLSDBILQOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS/c12-8-10-13-9-4-7-11-5-2-1-3-6-11/h1-3,5-6H,4,7,9-10H2.
What are the key properties of 2-(3-phenylpropylsulfanyl)acetonitrile?
2-(3-phenylpropylsulfanyl)acetonitrile has a molecular weight of 191.30 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylpropylsulfanyl)acetonitrile is sourced from PubChem (CID 82180867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).