1-(3-chloro-4-sulfanylphenyl)propan-2-one

C9H9ClOS — CID 118830154

IUPAC1-(3-chloro-4-sulfanylphenyl)propan-2-one
SMILESCC(=O)Cc1ccc(S)c(Cl)c1
InChIInChI=1S/C9H9ClOS/c1-6(11)4-7-2-3-9(12)8(10)5-7/h2-3,5,12H,4H2,1H3
InChIKeyWUSDMZFCRNJDFQ-UHFFFAOYSA-N
MW200.69 g/mol
LogP2.76
Rot. Bonds2

About 1-(3-chloro-4-sulfanylphenyl)propan-2-one

1-(3-chloro-4-sulfanylphenyl)propan-2-one (PubChem CID 118830154) has the molecular formula C9H9ClOS and a molecular weight of 200.69 g/mol. Its IUPAC name is 1-(3-chloro-4-sulfanylphenyl)propan-2-one.

Molecular Properties

Compound Name1-(3-chloro-4-sulfanylphenyl)propan-2-one
PubChem CID118830154
Molecular FormulaC9H9ClOS
Molecular Weight200.69 g/mol
Exact Mass200.01
IUPAC Name1-(3-chloro-4-sulfanylphenyl)propan-2-one
SMILESCC(=O)Cc1ccc(S)c(Cl)c1
InChIInChI=1S/C9H9ClOS/c1-6(11)4-7-2-3-9(12)8(10)5-7/h2-3,5,12H,4H2,1H3
InChIKeyWUSDMZFCRNJDFQ-UHFFFAOYSA-N
XLogP2.76
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.69
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-(3-chloro-4-sulfanylphenyl)propan-2-one
CID 130926112
1-(4-bromo-3-sulfanylphenyl)propan-2-one
CID 118835962
1-(4-chloro-3-propan-2-ylphenyl)propan-2-one
CID 157171758
1-(3-chloro-4-pentan-3-ylphenyl)propan-2-one
CID 115006083
1-(3-chloro-4-propan-2-yloxyphenyl)propan-2-one
CID 82494710
1-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]propan-2-one
CID 117382848
1-(3-chlorophenyl)propan-2-one
CID 2734097
[2-chloro-4-(2-oxopropyl)phenyl] trifluoromethanesulfonate
CID 89027463
2-[4-(2-oxopropyl)phenyl]acetyl chloride
CID 145140807
1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propan-2-one
CID 115495361
2-(3,4-dichlorophenyl)-N-(2-oxopropyl)acetamide
CID 64996675
1-(4-propylphenyl)propan-2-one
CID 82490574

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-sulfanylphenyl)propan-2-one?
The IUPAC name of 1-(3-chloro-4-sulfanylphenyl)propan-2-one (CID 118830154) is 1-(3-chloro-4-sulfanylphenyl)propan-2-one.
What is the SMILES notation for 1-(3-chloro-4-sulfanylphenyl)propan-2-one?
The canonical SMILES for 1-(3-chloro-4-sulfanylphenyl)propan-2-one is CC(=O)Cc1ccc(S)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-sulfanylphenyl)propan-2-one?
The InChIKey is WUSDMZFCRNJDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClOS/c1-6(11)4-7-2-3-9(12)8(10)5-7/h2-3,5,12H,4H2,1H3.
What are the key properties of 1-(3-chloro-4-sulfanylphenyl)propan-2-one?
1-(3-chloro-4-sulfanylphenyl)propan-2-one has a molecular weight of 200.69 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-sulfanylphenyl)propan-2-one is sourced from PubChem (CID 118830154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).