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

C10H12OS — CID 13166665

IUPAC2-methyl-1-(4-sulfanylphenyl)propan-1-one
SMILESCC(C)C(=O)c1ccc(S)cc1
InChIInChI=1S/C10H12OS/c1-7(2)10(11)8-3-5-9(12)6-4-8/h3-7,12H,1-2H3
InChIKeyOWSRHZPVPADKSQ-UHFFFAOYSA-N
MW180.27 g/mol
LogP2.81
Rot. Bonds2

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

2-methyl-1-(4-sulfanylphenyl)propan-1-one (PubChem CID 13166665) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is 2-methyl-1-(4-sulfanylphenyl)propan-1-one.

Molecular Properties

Compound Name2-methyl-1-(4-sulfanylphenyl)propan-1-one
PubChem CID13166665
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name2-methyl-1-(4-sulfanylphenyl)propan-1-one
SMILESCC(C)C(=O)c1ccc(S)cc1
InChIInChI=1S/C10H12OS/c1-7(2)10(11)8-3-5-9(12)6-4-8/h3-7,12H,1-2H3
InChIKeyOWSRHZPVPADKSQ-UHFFFAOYSA-N
XLogP2.81
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 52.81
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

2-methyl-1-(4-propylphenyl)propan-1-one
CID 14770313
1-(4-fluorophenyl)-2-methylpropan-1-one;sulfur dioxide
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2-methyl-1-phenylpropan-1-one;1-phenylethanone
CID 162124258
3-methyl-1-[4-(2-methylpropanoyl)phenyl]butan-2-one
CID 135216998
2-methyl-1-(4-methylsulfonylphenyl)propan-1-one
CID 11229875
acetic acid;1-(4-sulfanylphenyl)ethanone
CID 21280613
1-(4-ethylsulfanylphenyl)-2-methylpropan-1-one
CID 82164906
1-[4-(2-bromoethynyl)phenyl]-2-methylpropan-1-one
CID 155392861
1-(4-methylphenyl)-2-(4-sulfanylphenyl)ethane-1,2-dione
CID 143151917
1-[4-(4-sulfanylphenyl)phenyl]ethanone
CID 12851397
4-methyl-1-[4-(2-methylpropanoyl)phenyl]pentan-3-one
CID 90089591
3-[4-(2-methylpropanoyl)phenyl]prop-2-enoic acid
CID 169460788

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-sulfanylphenyl)propan-1-one?
The IUPAC name of 2-methyl-1-(4-sulfanylphenyl)propan-1-one (CID 13166665) is 2-methyl-1-(4-sulfanylphenyl)propan-1-one.
What is the SMILES notation for 2-methyl-1-(4-sulfanylphenyl)propan-1-one?
The canonical SMILES for 2-methyl-1-(4-sulfanylphenyl)propan-1-one is CC(C)C(=O)c1ccc(S)cc1.
What is the InChIKey of 2-methyl-1-(4-sulfanylphenyl)propan-1-one?
The InChIKey is OWSRHZPVPADKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c1-7(2)10(11)8-3-5-9(12)6-4-8/h3-7,12H,1-2H3.
What are the key properties of 2-methyl-1-(4-sulfanylphenyl)propan-1-one?
2-methyl-1-(4-sulfanylphenyl)propan-1-one has a molecular weight of 180.27 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-sulfanylphenyl)propan-1-one is sourced from PubChem (CID 13166665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).