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

C10H11ClOS — CID 130881828

IUPAC1-chloro-3-(3-methyl-2-sulfanylphenyl)propan-2-one
SMILESCc1cccc(CC(=O)CCl)c1S
InChIInChI=1S/C10H11ClOS/c1-7-3-2-4-8(10(7)13)5-9(12)6-11/h2-4,13H,5-6H2,1H3
InChIKeyBRMVWMPCMXGBOP-UHFFFAOYSA-N
MW214.72 g/mol
LogP2.63
Rot. Bonds3

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

1-chloro-3-(3-methyl-2-sulfanylphenyl)propan-2-one (PubChem CID 130881828) has the molecular formula C10H11ClOS and a molecular weight of 214.72 g/mol. Its IUPAC name is 1-chloro-3-(3-methyl-2-sulfanylphenyl)propan-2-one.

Molecular Properties

Compound Name1-chloro-3-(3-methyl-2-sulfanylphenyl)propan-2-one
PubChem CID130881828
Molecular FormulaC10H11ClOS
Molecular Weight214.72 g/mol
Exact Mass214.02
IUPAC Name1-chloro-3-(3-methyl-2-sulfanylphenyl)propan-2-one
SMILESCc1cccc(CC(=O)CCl)c1S
InChIInChI=1S/C10H11ClOS/c1-7-3-2-4-8(10(7)13)5-9(12)6-11/h2-4,13H,5-6H2,1H3
InChIKeyBRMVWMPCMXGBOP-UHFFFAOYSA-N
XLogP2.63
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.72
LogP ≤ 52.63
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

1-chloro-3-(2-fluoro-3-methylphenyl)propan-2-one
CID 130881857
1-chloro-3-[2-(chloromethyl)-6-methylphenyl]propan-2-one
CID 131294965
1-chloro-3-(2-ethoxy-3-methylphenyl)propan-2-one
CID 134616928
methyl 2-(3-chloro-2-oxopropyl)-6-methylbenzoate
CID 134633955
1-chloro-3-[3-(difluoromethoxy)-2-sulfanylphenyl]propan-2-one
CID 170836749
ethyl 2-(3-chloro-2-oxopropyl)-6-sulfanylbenzoate
CID 134642682
1-(2-bromo-6-methylphenyl)-3-chloropropan-2-one
CID 130766658
1-chloro-3-[2-(difluoromethoxy)-3-sulfanylphenyl]propan-2-one
CID 170836598
1-chloro-3-(2-ethyl-3-hydroxyphenyl)propan-2-one
CID 170836612
1-chloro-3-(4-methyl-2-sulfanylphenyl)propan-2-one
CID 130777720
1-chloro-3-(4-methyl-3-sulfanylphenyl)propan-2-one
CID 131010200
1-chloro-3-(3-ethoxy-2-methylphenyl)propan-2-one
CID 134616941

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(3-methyl-2-sulfanylphenyl)propan-2-one?
The IUPAC name of 1-chloro-3-(3-methyl-2-sulfanylphenyl)propan-2-one (CID 130881828) is 1-chloro-3-(3-methyl-2-sulfanylphenyl)propan-2-one.
What is the SMILES notation for 1-chloro-3-(3-methyl-2-sulfanylphenyl)propan-2-one?
The canonical SMILES for 1-chloro-3-(3-methyl-2-sulfanylphenyl)propan-2-one is Cc1cccc(CC(=O)CCl)c1S.
What is the InChIKey of 1-chloro-3-(3-methyl-2-sulfanylphenyl)propan-2-one?
The InChIKey is BRMVWMPCMXGBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClOS/c1-7-3-2-4-8(10(7)13)5-9(12)6-11/h2-4,13H,5-6H2,1H3.
What are the key properties of 1-chloro-3-(3-methyl-2-sulfanylphenyl)propan-2-one?
1-chloro-3-(3-methyl-2-sulfanylphenyl)propan-2-one has a molecular weight of 214.72 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(3-methyl-2-sulfanylphenyl)propan-2-one is sourced from PubChem (CID 130881828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).