1-chloro-3-(5-chloro-2-sulfanylphenyl)propan-2-one

C9H8Cl2OS — CID 131190522

IUPAC1-chloro-3-(5-chloro-2-sulfanylphenyl)propan-2-one
SMILESO=C(CCl)Cc1cc(Cl)ccc1S
InChIInChI=1S/C9H8Cl2OS/c10-5-8(12)4-6-3-7(11)1-2-9(6)13/h1-3,13H,4-5H2
InChIKeyDQUCXJYYGKCEKX-UHFFFAOYSA-N
MW235.13 g/mol
LogP2.98
Rot. Bonds3

About 1-chloro-3-(5-chloro-2-sulfanylphenyl)propan-2-one

1-chloro-3-(5-chloro-2-sulfanylphenyl)propan-2-one (PubChem CID 131190522) has the molecular formula C9H8Cl2OS and a molecular weight of 235.13 g/mol. Its IUPAC name is 1-chloro-3-(5-chloro-2-sulfanylphenyl)propan-2-one.

Molecular Properties

Compound Name1-chloro-3-(5-chloro-2-sulfanylphenyl)propan-2-one
PubChem CID131190522
Molecular FormulaC9H8Cl2OS
Molecular Weight235.13 g/mol
Exact Mass233.97
IUPAC Name1-chloro-3-(5-chloro-2-sulfanylphenyl)propan-2-one
SMILESO=C(CCl)Cc1cc(Cl)ccc1S
InChIInChI=1S/C9H8Cl2OS/c10-5-8(12)4-6-3-7(11)1-2-9(6)13/h1-3,13H,4-5H2
InChIKeyDQUCXJYYGKCEKX-UHFFFAOYSA-N
XLogP2.98
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.13
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(5-chloro-2-sulfanylphenyl)acetic acid
CID 13158579
1-chloro-4-(2,4-dichlorophenyl)butan-2-one
CID 20507775
1-chloro-3-(4-chloro-2-methylsulfanylphenyl)propan-2-one
CID 170836881
1-chloro-3-(4-methyl-2-sulfanylphenyl)propan-2-one
CID 130777720
2-[5-chloro-2-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656021
1-chloro-3-(2,5-difluorophenyl)propan-2-one
CID 131011955
1-chloro-3-(4-methyl-3-sulfanylphenyl)propan-2-one
CID 131010200
1-(4-amino-3-sulfanylphenyl)-3-chloropropan-2-one
CID 130849043
5-amino-1-(2,5-dichlorophenyl)pentan-2-one
CID 116553318
1-bromo-3-(4-chloro-2-ethylphenyl)propan-2-one
CID 134616753
1-bromo-3-[5-(bromomethyl)-2-sulfanylphenyl]propan-2-one
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4-(3-chloro-2-oxopropyl)-3-hydroxybenzoic acid
CID 118812643

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(5-chloro-2-sulfanylphenyl)propan-2-one?
The IUPAC name of 1-chloro-3-(5-chloro-2-sulfanylphenyl)propan-2-one (CID 131190522) is 1-chloro-3-(5-chloro-2-sulfanylphenyl)propan-2-one.
What is the SMILES notation for 1-chloro-3-(5-chloro-2-sulfanylphenyl)propan-2-one?
The canonical SMILES for 1-chloro-3-(5-chloro-2-sulfanylphenyl)propan-2-one is O=C(CCl)Cc1cc(Cl)ccc1S.
What is the InChIKey of 1-chloro-3-(5-chloro-2-sulfanylphenyl)propan-2-one?
The InChIKey is DQUCXJYYGKCEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2OS/c10-5-8(12)4-6-3-7(11)1-2-9(6)13/h1-3,13H,4-5H2.
What are the key properties of 1-chloro-3-(5-chloro-2-sulfanylphenyl)propan-2-one?
1-chloro-3-(5-chloro-2-sulfanylphenyl)propan-2-one has a molecular weight of 235.13 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(5-chloro-2-sulfanylphenyl)propan-2-one is sourced from PubChem (CID 131190522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).