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

C9H9ClOS2 — CID 130936777

IUPAC1-[2,3-bis(sulfanyl)phenyl]-1-chloropropan-2-one
SMILESCC(=O)C(Cl)c1cccc(S)c1S
InChIInChI=1S/C9H9ClOS2/c1-5(11)8(10)6-3-2-4-7(12)9(6)13/h2-4,8,12-13H,1H3
InChIKeyXROHJFZQQNKFIA-UHFFFAOYSA-N
MW232.76 g/mol
LogP3.13
Rot. Bonds2

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

1-[2,3-bis(sulfanyl)phenyl]-1-chloropropan-2-one (PubChem CID 130936777) has the molecular formula C9H9ClOS2 and a molecular weight of 232.76 g/mol. Its IUPAC name is 1-[2,3-bis(sulfanyl)phenyl]-1-chloropropan-2-one.

Molecular Properties

Compound Name1-[2,3-bis(sulfanyl)phenyl]-1-chloropropan-2-one
PubChem CID130936777
Molecular FormulaC9H9ClOS2
Molecular Weight232.76 g/mol
Exact Mass231.98
IUPAC Name1-[2,3-bis(sulfanyl)phenyl]-1-chloropropan-2-one
SMILESCC(=O)C(Cl)c1cccc(S)c1S
InChIInChI=1S/C9H9ClOS2/c1-5(11)8(10)6-3-2-4-7(12)9(6)13/h2-4,8,12-13H,1H3
InChIKeyXROHJFZQQNKFIA-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
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

1-chloro-1-(2-ethoxy-3-sulfanylphenyl)propan-2-one
CID 166641859
2-[2-(1-chloro-2-oxopropyl)-6-sulfanylphenyl]acetonitrile
CID 170837661
1-chloro-1-(2-fluoro-3-methylphenyl)propan-2-one
CID 131010218
2-(1-chloro-2-oxopropyl)-6-methoxybenzoic acid
CID 131265931
1-(2-amino-3-methylphenyl)-1-chloropropan-2-one
CID 130785658
1-[2,3-bis(difluoromethyl)phenyl]-1-chloropropan-2-one
CID 166640473
1-[3-bromo-2-(trifluoromethyl)phenyl]-1-chloropropan-2-one
CID 118854849
2-[2-(1-chloro-2-oxopropyl)phenyl]acetic acid
CID 131474693
1-(2-bromo-3-methylsulfanylphenyl)-1-chloropropan-2-one
CID 130894308
1-chloro-1-[2-hydroxy-3-(hydroxymethyl)phenyl]propan-2-one
CID 130925789
2-[3-(1-chloro-2-oxopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid
CID 135740852
1-chloro-1-[2-methoxy-3-(trifluoromethyl)phenyl]propan-2-one
CID 170837607

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-bis(sulfanyl)phenyl]-1-chloropropan-2-one?
The IUPAC name of 1-[2,3-bis(sulfanyl)phenyl]-1-chloropropan-2-one (CID 130936777) is 1-[2,3-bis(sulfanyl)phenyl]-1-chloropropan-2-one.
What is the SMILES notation for 1-[2,3-bis(sulfanyl)phenyl]-1-chloropropan-2-one?
The canonical SMILES for 1-[2,3-bis(sulfanyl)phenyl]-1-chloropropan-2-one is CC(=O)C(Cl)c1cccc(S)c1S.
What is the InChIKey of 1-[2,3-bis(sulfanyl)phenyl]-1-chloropropan-2-one?
The InChIKey is XROHJFZQQNKFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClOS2/c1-5(11)8(10)6-3-2-4-7(12)9(6)13/h2-4,8,12-13H,1H3.
What are the key properties of 1-[2,3-bis(sulfanyl)phenyl]-1-chloropropan-2-one?
1-[2,3-bis(sulfanyl)phenyl]-1-chloropropan-2-one has a molecular weight of 232.76 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-bis(sulfanyl)phenyl]-1-chloropropan-2-one is sourced from PubChem (CID 130936777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).