2-[2-(1-chloro-2-oxopropyl)-6-sulfanylphenyl]acetonitrile

C11H10ClNOS — CID 170837661

IUPAC2-[2-(1-chloro-2-oxopropyl)-6-sulfanylphenyl]acetonitrile
SMILESCC(=O)C(Cl)c1cccc(S)c1CC#N
InChIInChI=1S/C11H10ClNOS/c1-7(14)11(12)9-3-2-4-10(15)8(9)5-6-13/h2-4,11,15H,5H2,1H3
InChIKeyJNOJIXCZBCXDJE-UHFFFAOYSA-N
MW239.73 g/mol
LogP2.91
Rot. Bonds3

About 2-[2-(1-chloro-2-oxopropyl)-6-sulfanylphenyl]acetonitrile

2-[2-(1-chloro-2-oxopropyl)-6-sulfanylphenyl]acetonitrile (PubChem CID 170837661) has the molecular formula C11H10ClNOS and a molecular weight of 239.73 g/mol. Its IUPAC name is 2-[2-(1-chloro-2-oxopropyl)-6-sulfanylphenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-(1-chloro-2-oxopropyl)-6-sulfanylphenyl]acetonitrile
PubChem CID170837661
Molecular FormulaC11H10ClNOS
Molecular Weight239.73 g/mol
Exact Mass239.02
IUPAC Name2-[2-(1-chloro-2-oxopropyl)-6-sulfanylphenyl]acetonitrile
SMILESCC(=O)C(Cl)c1cccc(S)c1CC#N
InChIInChI=1S/C11H10ClNOS/c1-7(14)11(12)9-3-2-4-10(15)8(9)5-6-13/h2-4,11,15H,5H2,1H3
InChIKeyJNOJIXCZBCXDJE-UHFFFAOYSA-N
XLogP2.91
TPSA40.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.73
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1-bromo-2-oxopropyl)-6-sulfanylphenyl]acetonitrile
CID 170837369
2-[2-(1-chloro-2-oxopropyl)-6-(trifluoromethoxy)phenyl]acetonitrile
CID 170837599
1-[2,3-bis(sulfanyl)phenyl]-1-chloropropan-2-one
CID 130936777
1-chloro-1-(2-ethoxy-3-sulfanylphenyl)propan-2-one
CID 166641859
2-[2-(1-chloro-2-oxopropyl)-6-iodophenyl]acetic acid
CID 131265388
2-amino-3-(1-chloro-2-oxopropyl)benzonitrile
CID 130779131
2-[2-(1-chloro-2-oxopropyl)-3-methylsulfanylphenyl]acetonitrile
CID 131375552
2-[2-(1-chloro-2-oxopropyl)-4-methoxyphenyl]acetonitrile
CID 131609432
2-[2-(1-chloro-2-oxopropyl)-5-(cyanomethyl)phenyl]-2-hydroxyacetic acid
CID 170837514
2-[2-(1-chloro-2-oxopropyl)phenyl]acetic acid
CID 131474693
ethyl 3-(1-chloro-2-oxopropyl)-2-ethylbenzoate
CID 134645099
2-(1-chloro-2-oxopropyl)-6-(trifluoromethoxy)benzonitrile
CID 170837613

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-chloro-2-oxopropyl)-6-sulfanylphenyl]acetonitrile?
The IUPAC name of 2-[2-(1-chloro-2-oxopropyl)-6-sulfanylphenyl]acetonitrile (CID 170837661) is 2-[2-(1-chloro-2-oxopropyl)-6-sulfanylphenyl]acetonitrile.
What is the SMILES notation for 2-[2-(1-chloro-2-oxopropyl)-6-sulfanylphenyl]acetonitrile?
The canonical SMILES for 2-[2-(1-chloro-2-oxopropyl)-6-sulfanylphenyl]acetonitrile is CC(=O)C(Cl)c1cccc(S)c1CC#N.
What is the InChIKey of 2-[2-(1-chloro-2-oxopropyl)-6-sulfanylphenyl]acetonitrile?
The InChIKey is JNOJIXCZBCXDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNOS/c1-7(14)11(12)9-3-2-4-10(15)8(9)5-6-13/h2-4,11,15H,5H2,1H3.
What are the key properties of 2-[2-(1-chloro-2-oxopropyl)-6-sulfanylphenyl]acetonitrile?
2-[2-(1-chloro-2-oxopropyl)-6-sulfanylphenyl]acetonitrile has a molecular weight of 239.73 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-chloro-2-oxopropyl)-6-sulfanylphenyl]acetonitrile is sourced from PubChem (CID 170837661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).