1-[3,5-bis(sulfanyl)phenyl]-2-chloropropan-1-one

C9H9ClOS2 — CID 131138032

IUPAC1-[3,5-bis(sulfanyl)phenyl]-2-chloropropan-1-one
SMILESCC(Cl)C(=O)c1cc(S)cc(S)c1
InChIInChI=1S/C9H9ClOS2/c1-5(10)9(11)6-2-7(12)4-8(13)3-6/h2-5,12-13H,1H3
InChIKeyOVHOLKPYYGBMES-UHFFFAOYSA-N
MW232.76 g/mol
LogP3.07
Rot. Bonds2

About 1-[3,5-bis(sulfanyl)phenyl]-2-chloropropan-1-one

1-[3,5-bis(sulfanyl)phenyl]-2-chloropropan-1-one (PubChem CID 131138032) has the molecular formula C9H9ClOS2 and a molecular weight of 232.76 g/mol. Its IUPAC name is 1-[3,5-bis(sulfanyl)phenyl]-2-chloropropan-1-one.

Molecular Properties

Compound Name1-[3,5-bis(sulfanyl)phenyl]-2-chloropropan-1-one
PubChem CID131138032
Molecular FormulaC9H9ClOS2
Molecular Weight232.76 g/mol
Exact Mass231.98
IUPAC Name1-[3,5-bis(sulfanyl)phenyl]-2-chloropropan-1-one
SMILESCC(Cl)C(=O)c1cc(S)cc(S)c1
InChIInChI=1S/C9H9ClOS2/c1-5(10)9(11)6-2-7(12)4-8(13)3-6/h2-5,12-13H,1H3
InChIKeyOVHOLKPYYGBMES-UHFFFAOYSA-N
XLogP3.07
TPSA17.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.76
LogP ≤ 53.07
H-Bond Donors ≤ 52
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-chloro-1-(4-methyl-3-sulfanylphenyl)propan-1-one
CID 131075129
2-chloro-1-(4-hydroxy-3-sulfanylphenyl)propan-1-one
CID 131076167
3-bromo-5-(2-chloropropanoyl)benzoyl chloride
CID 134625461
methyl 3-chloro-5-(2-chloropropanoyl)benzoate
CID 134648935
(2R)-2-chloro-1-naphthalen-2-ylpropan-1-one
CID 93494503
2-chloro-1-(3-propan-2-ylphenyl)propan-1-one
CID 131009235
3,5-bis(sulfanyl)benzamide
CID 22988615
1-[3,5-bis(sulfanyl)phenyl]propan-1-one
CID 118852624
2-chloro-1-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]propan-1-one
CID 119008601
5-[(2S)-2-chloropropanoyl]-1,3-dimethylbenzimidazol-2-one
CID 42157586
4-(2-chloropropanoyl)-2-fluorobenzaldehyde
CID 130955426
1-(4-amino-3-methylphenyl)-2-chloropropan-1-one
CID 118832418

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(sulfanyl)phenyl]-2-chloropropan-1-one?
The IUPAC name of 1-[3,5-bis(sulfanyl)phenyl]-2-chloropropan-1-one (CID 131138032) is 1-[3,5-bis(sulfanyl)phenyl]-2-chloropropan-1-one.
What is the SMILES notation for 1-[3,5-bis(sulfanyl)phenyl]-2-chloropropan-1-one?
The canonical SMILES for 1-[3,5-bis(sulfanyl)phenyl]-2-chloropropan-1-one is CC(Cl)C(=O)c1cc(S)cc(S)c1.
What is the InChIKey of 1-[3,5-bis(sulfanyl)phenyl]-2-chloropropan-1-one?
The InChIKey is OVHOLKPYYGBMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClOS2/c1-5(10)9(11)6-2-7(12)4-8(13)3-6/h2-5,12-13H,1H3.
What are the key properties of 1-[3,5-bis(sulfanyl)phenyl]-2-chloropropan-1-one?
1-[3,5-bis(sulfanyl)phenyl]-2-chloropropan-1-one has a molecular weight of 232.76 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(sulfanyl)phenyl]-2-chloropropan-1-one is sourced from PubChem (CID 131138032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).