2-[(4-chlorophenyl)methylsulfanyl]acetonitrile

C9H8ClNS — CID 28958499

IUPAC2-[(4-chlorophenyl)methylsulfanyl]acetonitrile
SMILESN#CCSCc1ccc(Cl)cc1
InChIInChI=1S/C9H8ClNS/c10-9-3-1-8(2-4-9)7-12-6-5-11/h1-4H,6-7H2
InChIKeyJMUXEZCHNRYQJU-UHFFFAOYSA-N
MW197.69 g/mol
LogP3.10
Rot. Bonds3

About 2-[(4-chlorophenyl)methylsulfanyl]acetonitrile

2-[(4-chlorophenyl)methylsulfanyl]acetonitrile (PubChem CID 28958499) has the molecular formula C9H8ClNS and a molecular weight of 197.69 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]acetonitrile
PubChem CID28958499
Molecular FormulaC9H8ClNS
Molecular Weight197.69 g/mol
Exact Mass197.01
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]acetonitrile
SMILESN#CCSCc1ccc(Cl)cc1
InChIInChI=1S/C9H8ClNS/c10-9-3-1-8(2-4-9)7-12-6-5-11/h1-4H,6-7H2
InChIKeyJMUXEZCHNRYQJU-UHFFFAOYSA-N
XLogP3.10
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.69
LogP ≤ 53.10
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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]acetonitrile?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]acetonitrile (CID 28958499) is 2-[(4-chlorophenyl)methylsulfanyl]acetonitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]acetonitrile?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]acetonitrile is N#CCSCc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]acetonitrile?
The InChIKey is JMUXEZCHNRYQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNS/c10-9-3-1-8(2-4-9)7-12-6-5-11/h1-4H,6-7H2.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]acetonitrile?
2-[(4-chlorophenyl)methylsulfanyl]acetonitrile has a molecular weight of 197.69 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]acetonitrile is sourced from PubChem (CID 28958499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).