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

C10H12OS — CID 131052001

IUPAC1-(2-methyl-3-sulfanylphenyl)propan-1-one
SMILESCCC(=O)c1cccc(S)c1C
InChIInChI=1S/C10H12OS/c1-3-9(11)8-5-4-6-10(12)7(8)2/h4-6,12H,3H2,1-2H3
InChIKeyUOFLMKDGMKIQEQ-UHFFFAOYSA-N
MW180.27 g/mol
LogP2.88
Rot. Bonds2

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

1-(2-methyl-3-sulfanylphenyl)propan-1-one (PubChem CID 131052001) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is 1-(2-methyl-3-sulfanylphenyl)propan-1-one.

Molecular Properties

Compound Name1-(2-methyl-3-sulfanylphenyl)propan-1-one
PubChem CID131052001
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name1-(2-methyl-3-sulfanylphenyl)propan-1-one
SMILESCCC(=O)c1cccc(S)c1C
InChIInChI=1S/C10H12OS/c1-3-9(11)8-5-4-6-10(12)7(8)2/h4-6,12H,3H2,1-2H3
InChIKeyUOFLMKDGMKIQEQ-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
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-[2-(bromomethyl)-3-sulfanylphenyl]propan-1-one
CID 130780344
1-(2-methyl-6-sulfanylphenyl)propan-1-one
CID 130776654
tert-butyl 2-methyl-3-propanoylbenzoate
CID 67707959
1-[2-methyl-3,4-di(propanoyl)phenyl]propan-1-one
CID 54496019
1-(2,3,4-trimethylphenyl)propan-1-one
CID 19901190
1-[3-(difluoromethyl)-2-fluorophenyl]propan-1-one
CID 126971228
1-(2-bromo-6-sulfanylphenyl)propan-1-one
CID 118830121
2-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylpropan-1-one
CID 174507972
1-(2,3-diaminophenyl)propan-1-one
CID 14773132
1-(2,3-dichlorophenyl)propan-1-one
CID 22173184
2-(2-bromo-3-propanoylphenyl)-2-hydroxyacetic acid
CID 119019109
2-(2-chloro-3-propanoylphenyl)-2-hydroxyacetic acid
CID 118991203

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3-sulfanylphenyl)propan-1-one?
The IUPAC name of 1-(2-methyl-3-sulfanylphenyl)propan-1-one (CID 131052001) is 1-(2-methyl-3-sulfanylphenyl)propan-1-one.
What is the SMILES notation for 1-(2-methyl-3-sulfanylphenyl)propan-1-one?
The canonical SMILES for 1-(2-methyl-3-sulfanylphenyl)propan-1-one is CCC(=O)c1cccc(S)c1C.
What is the InChIKey of 1-(2-methyl-3-sulfanylphenyl)propan-1-one?
The InChIKey is UOFLMKDGMKIQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c1-3-9(11)8-5-4-6-10(12)7(8)2/h4-6,12H,3H2,1-2H3.
What are the key properties of 1-(2-methyl-3-sulfanylphenyl)propan-1-one?
1-(2-methyl-3-sulfanylphenyl)propan-1-one has a molecular weight of 180.27 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3-sulfanylphenyl)propan-1-one is sourced from PubChem (CID 131052001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).