4-[(4-chlorophenyl)methylsulfanyl]butanenitrile

C11H12ClNS — CID 78789979

IUPAC4-[(4-chlorophenyl)methylsulfanyl]butanenitrile
SMILESN#CCCCSCc1ccc(Cl)cc1
InChIInChI=1S/C11H12ClNS/c12-11-5-3-10(4-6-11)9-14-8-2-1-7-13/h3-6H,1-2,8-9H2
InChIKeyLMASYVYJPAMYFT-UHFFFAOYSA-N
MW225.74 g/mol
LogP3.88
Rot. Bonds5

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

4-[(4-chlorophenyl)methylsulfanyl]butanenitrile (PubChem CID 78789979) has the molecular formula C11H12ClNS and a molecular weight of 225.74 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylsulfanyl]butanenitrile.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylsulfanyl]butanenitrile
PubChem CID78789979
Molecular FormulaC11H12ClNS
Molecular Weight225.74 g/mol
Exact Mass225.04
IUPAC Name4-[(4-chlorophenyl)methylsulfanyl]butanenitrile
SMILESN#CCCCSCc1ccc(Cl)cc1
InChIInChI=1S/C11H12ClNS/c12-11-5-3-10(4-6-11)9-14-8-2-1-7-13/h3-6H,1-2,8-9H2
InChIKeyLMASYVYJPAMYFT-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-[(3-chlorophenyl)methylsulfanyl]butanenitrile
CID 82183074
1-(4-bromobutylsulfanylmethyl)-4-chlorobenzene
CID 114790074
1-chloro-4-(4,4,4-trifluorobutylsulfanylmethyl)benzene
CID 86059258
5-[(4-chlorophenyl)methylsulfanyl]pentan-2-amine
CID 114792656
4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]butanenitrile
CID 99831906
3-[(3,4-dichlorophenyl)methylsulfanyl]propanenitrile
CID 82181449
4-[(3,5-dichloro-2-pyridinyl)methylsulfanyl]butanenitrile
CID 99832232
2-[1-[(4-chlorophenyl)methylsulfanylmethyl]cyclopropyl]acetonitrile
CID 114790441
2-amino-4-[(4-chlorophenyl)methylsulfanyl]-2-phenylbutanenitrile
CID 114791605
2-(3-cyanopropylsulfanylmethyl)benzonitrile
CID 82531261
4-[4-(4-chlorophenoxy)butylsulfanylmethyl]aniline
CID 94805115
1-(2-azidoethylsulfanylmethyl)-4-chlorobenzene
CID 114791406

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]butanenitrile?
The IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]butanenitrile (CID 78789979) is 4-[(4-chlorophenyl)methylsulfanyl]butanenitrile.
What is the SMILES notation for 4-[(4-chlorophenyl)methylsulfanyl]butanenitrile?
The canonical SMILES for 4-[(4-chlorophenyl)methylsulfanyl]butanenitrile is N#CCCCSCc1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methylsulfanyl]butanenitrile?
The InChIKey is LMASYVYJPAMYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNS/c12-11-5-3-10(4-6-11)9-14-8-2-1-7-13/h3-6H,1-2,8-9H2.
What are the key properties of 4-[(4-chlorophenyl)methylsulfanyl]butanenitrile?
4-[(4-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-[(4-chlorophenyl)methylsulfanyl]butanenitrile is sourced from PubChem (CID 78789979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).