2-(2-chloropropanoyl)-6-sulfanylbenzonitrile

C10H8ClNOS — CID 131169213

IUPAC2-(2-chloropropanoyl)-6-sulfanylbenzonitrile
SMILESCC(Cl)C(=O)c1cccc(S)c1C#N
InChIInChI=1S/C10H8ClNOS/c1-6(11)10(13)7-3-2-4-9(14)8(7)5-12/h2-4,6,14H,1H3
InChIKeyMVOADWGHJHZHJO-UHFFFAOYSA-N
MW225.70 g/mol
LogP2.66
Rot. Bonds2

About 2-(2-chloropropanoyl)-6-sulfanylbenzonitrile

2-(2-chloropropanoyl)-6-sulfanylbenzonitrile (PubChem CID 131169213) has the molecular formula C10H8ClNOS and a molecular weight of 225.70 g/mol. Its IUPAC name is 2-(2-chloropropanoyl)-6-sulfanylbenzonitrile.

Molecular Properties

Compound Name2-(2-chloropropanoyl)-6-sulfanylbenzonitrile
PubChem CID131169213
Molecular FormulaC10H8ClNOS
Molecular Weight225.70 g/mol
Exact Mass225.00
IUPAC Name2-(2-chloropropanoyl)-6-sulfanylbenzonitrile
SMILESCC(Cl)C(=O)c1cccc(S)c1C#N
InChIInChI=1S/C10H8ClNOS/c1-6(11)10(13)7-3-2-4-9(14)8(7)5-12/h2-4,6,14H,1H3
InChIKeyMVOADWGHJHZHJO-UHFFFAOYSA-N
XLogP2.66
TPSA40.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.70
LogP ≤ 52.66
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-bromo-3-(2-chloropropanoyl)benzonitrile
CID 131167814
2-chloro-1-(2-chlorophenyl)propan-1-one
CID 12808115
1-[2-(bromomethyl)-3-sulfanylphenyl]-2-chloropropan-1-one
CID 131145701
1-(2-amino-3-chlorophenyl)-2-chloropropan-1-one
CID 24894470
5-amino-2-(2-chloropropanoyl)benzonitrile
CID 118832387
2-chloro-1-[2-(difluoromethyl)-3-methoxyphenyl]propan-1-one
CID 134619518
1-(3-amino-2-bromophenyl)-2-chloropropan-1-one
CID 118826655
2-chloro-1-[3-(difluoromethyl)-2-methylphenyl]propan-1-one
CID 131415290
2-chloro-1-(3-methoxy-2-methylphenyl)propan-1-one
CID 130910393
1-(4-amino-2-sulfanylphenyl)-2-chloropropan-1-one
CID 118804186
2-cyano-3-propan-2-ylbenzoic acid
CID 123659898
ethyl 3-(2-chloropropanoyl)-2-(cyanomethyl)benzoate
CID 134640787

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloropropanoyl)-6-sulfanylbenzonitrile?
The IUPAC name of 2-(2-chloropropanoyl)-6-sulfanylbenzonitrile (CID 131169213) is 2-(2-chloropropanoyl)-6-sulfanylbenzonitrile.
What is the SMILES notation for 2-(2-chloropropanoyl)-6-sulfanylbenzonitrile?
The canonical SMILES for 2-(2-chloropropanoyl)-6-sulfanylbenzonitrile is CC(Cl)C(=O)c1cccc(S)c1C#N.
What is the InChIKey of 2-(2-chloropropanoyl)-6-sulfanylbenzonitrile?
The InChIKey is MVOADWGHJHZHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNOS/c1-6(11)10(13)7-3-2-4-9(14)8(7)5-12/h2-4,6,14H,1H3.
What are the key properties of 2-(2-chloropropanoyl)-6-sulfanylbenzonitrile?
2-(2-chloropropanoyl)-6-sulfanylbenzonitrile has a molecular weight of 225.70 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloropropanoyl)-6-sulfanylbenzonitrile is sourced from PubChem (CID 131169213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).