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

C10H11ClOS — CID 131075129

IUPAC2-chloro-1-(4-methyl-3-sulfanylphenyl)propan-1-one
SMILESCc1ccc(C(=O)C(C)Cl)cc1S
InChIInChI=1S/C10H11ClOS/c1-6-3-4-8(5-9(6)13)10(12)7(2)11/h3-5,7,13H,1-2H3
InChIKeyBECNRCYUUXQZDW-UHFFFAOYSA-N
MW214.72 g/mol
LogP3.09
Rot. Bonds2

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

2-chloro-1-(4-methyl-3-sulfanylphenyl)propan-1-one (PubChem CID 131075129) has the molecular formula C10H11ClOS and a molecular weight of 214.72 g/mol. Its IUPAC name is 2-chloro-1-(4-methyl-3-sulfanylphenyl)propan-1-one.

Molecular Properties

Compound Name2-chloro-1-(4-methyl-3-sulfanylphenyl)propan-1-one
PubChem CID131075129
Molecular FormulaC10H11ClOS
Molecular Weight214.72 g/mol
Exact Mass214.02
IUPAC Name2-chloro-1-(4-methyl-3-sulfanylphenyl)propan-1-one
SMILESCc1ccc(C(=O)C(C)Cl)cc1S
InChIInChI=1S/C10H11ClOS/c1-6-3-4-8(5-9(6)13)10(12)7(2)11/h3-5,7,13H,1-2H3
InChIKeyBECNRCYUUXQZDW-UHFFFAOYSA-N
XLogP3.09
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.72
LogP ≤ 53.09
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-chloro-1-(4-hydroxy-3-sulfanylphenyl)propan-1-one
CID 131076167
1-(4-amino-3-methylphenyl)-2-chloropropan-1-one
CID 118832418
2-chloro-1-[4-(chloromethyl)-3-methylphenyl]propan-1-one
CID 130779168
methyl 4-(2-chloropropanoyl)-2-methylbenzoate
CID 134635112
1-[3,5-bis(sulfanyl)phenyl]-2-chloropropan-1-one
CID 131138032
(2R)-2-chloro-1-naphthalen-2-ylpropan-1-one
CID 93494503
2-chloro-1-(3-fluoro-4-hydroxyphenyl)propan-1-one
CID 45080970
N-[4-(2-chloropropanoyl)-2-methylphenyl]propanamide
CID 82044753
3-bromo-1-(4-methyl-3-sulfanylphenyl)propan-1-one
CID 130777647
1-(4-bromo-3-methylsulfanylphenyl)-2-chloropropan-1-one
CID 130838496
(2S)-2-chloro-1-(4-hydroxy-3-methoxyphenyl)propan-1-one
CID 95423197
2-chloro-1-(3-propan-2-ylphenyl)propan-1-one
CID 131009235

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4-methyl-3-sulfanylphenyl)propan-1-one?
The IUPAC name of 2-chloro-1-(4-methyl-3-sulfanylphenyl)propan-1-one (CID 131075129) is 2-chloro-1-(4-methyl-3-sulfanylphenyl)propan-1-one.
What is the SMILES notation for 2-chloro-1-(4-methyl-3-sulfanylphenyl)propan-1-one?
The canonical SMILES for 2-chloro-1-(4-methyl-3-sulfanylphenyl)propan-1-one is Cc1ccc(C(=O)C(C)Cl)cc1S.
What is the InChIKey of 2-chloro-1-(4-methyl-3-sulfanylphenyl)propan-1-one?
The InChIKey is BECNRCYUUXQZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClOS/c1-6-3-4-8(5-9(6)13)10(12)7(2)11/h3-5,7,13H,1-2H3.
What are the key properties of 2-chloro-1-(4-methyl-3-sulfanylphenyl)propan-1-one?
2-chloro-1-(4-methyl-3-sulfanylphenyl)propan-1-one has a molecular weight of 214.72 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4-methyl-3-sulfanylphenyl)propan-1-one is sourced from PubChem (CID 131075129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).