4-[(3-chlorophenyl)methylsulfanyl]butanenitrile

C11H12ClNS — CID 82183074

IUPAC4-[(3-chlorophenyl)methylsulfanyl]butanenitrile
SMILESN#CCCCSCc1cccc(Cl)c1
InChIInChI=1S/C11H12ClNS/c12-11-5-3-4-10(8-11)9-14-7-2-1-6-13/h3-5,8H,1-2,7,9H2
InChIKeyGJYVGLGYASCTLO-UHFFFAOYSA-N
MW225.74 g/mol
LogP3.88
Rot. Bonds5

About 4-[(3-chlorophenyl)methylsulfanyl]butanenitrile

4-[(3-chlorophenyl)methylsulfanyl]butanenitrile (PubChem CID 82183074) has the molecular formula C11H12ClNS and a molecular weight of 225.74 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methylsulfanyl]butanenitrile.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methylsulfanyl]butanenitrile
PubChem CID82183074
Molecular FormulaC11H12ClNS
Molecular Weight225.74 g/mol
Exact Mass225.04
IUPAC Name4-[(3-chlorophenyl)methylsulfanyl]butanenitrile
SMILESN#CCCCSCc1cccc(Cl)c1
InChIInChI=1S/C11H12ClNS/c12-11-5-3-4-10(8-11)9-14-7-2-1-6-13/h3-5,8H,1-2,7,9H2
InChIKeyGJYVGLGYASCTLO-UHFFFAOYSA-N
XLogP3.88
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.74
LogP ≤ 53.88
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-[(4-chlorophenyl)methylsulfanyl]butanenitrile
CID 78789979
2-[(3-chlorophenyl)methylsulfanyl]ethanamine;hydrochloride
CID 18526229
ethyl 3-(3-cyanopropylsulfanylmethyl)benzoate
CID 82531263
1-chloro-3-[[(3-chlorophenyl)methyldisulfanyl]methyl]benzene
CID 45377271
3-[(3,4-dichlorophenyl)methylsulfanyl]propanenitrile
CID 82181449
5-[(3-chlorophenyl)methylsulfanyl]-1-(2,6-dichlorophenyl)pentan-2-one
CID 161465236
4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]butanenitrile
CID 99831906
4-[(3,5-dichloro-2-pyridinyl)methylsulfanyl]butanenitrile
CID 99832232
[C-[(3-chlorophenyl)methylsulfanyl]carbonimidoyl] thiocyanate
CID 88831384
2-(3-cyanopropylsulfanylmethyl)benzonitrile
CID 82531261
4-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylbutanenitrile
CID 134010953
(3S)-2-amino-4-(3-chlorophenyl)but-1-ene-1,1,3-tricarbonitrile
CID 40578635

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methylsulfanyl]butanenitrile?
The IUPAC name of 4-[(3-chlorophenyl)methylsulfanyl]butanenitrile (CID 82183074) is 4-[(3-chlorophenyl)methylsulfanyl]butanenitrile.
What is the SMILES notation for 4-[(3-chlorophenyl)methylsulfanyl]butanenitrile?
The canonical SMILES for 4-[(3-chlorophenyl)methylsulfanyl]butanenitrile is N#CCCCSCc1cccc(Cl)c1.
What is the InChIKey of 4-[(3-chlorophenyl)methylsulfanyl]butanenitrile?
The InChIKey is GJYVGLGYASCTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNS/c12-11-5-3-4-10(8-11)9-14-7-2-1-6-13/h3-5,8H,1-2,7,9H2.
What are the key properties of 4-[(3-chlorophenyl)methylsulfanyl]butanenitrile?
4-[(3-chlorophenyl)methylsulfanyl]butanenitrile has a molecular weight of 225.74 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methylsulfanyl]butanenitrile is sourced from PubChem (CID 82183074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).