1-(2-methyl-6-sulfanylphenyl)propan-1-one

C10H12OS — CID 130776654

IUPAC1-(2-methyl-6-sulfanylphenyl)propan-1-one
SMILESCCC(=O)c1c(C)cccc1S
InChIInChI=1S/C10H12OS/c1-3-8(11)10-7(2)5-4-6-9(10)12/h4-6,12H,3H2,1-2H3
InChIKeyHZCMVRWNPGQVPA-UHFFFAOYSA-N
MW180.27 g/mol
LogP2.88
Rot. Bonds2

About 1-(2-methyl-6-sulfanylphenyl)propan-1-one

1-(2-methyl-6-sulfanylphenyl)propan-1-one (PubChem CID 130776654) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is 1-(2-methyl-6-sulfanylphenyl)propan-1-one.

Molecular Properties

Compound Name1-(2-methyl-6-sulfanylphenyl)propan-1-one
PubChem CID130776654
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name1-(2-methyl-6-sulfanylphenyl)propan-1-one
SMILESCCC(=O)c1c(C)cccc1S
InChIInChI=1S/C10H12OS/c1-3-8(11)10-7(2)5-4-6-9(10)12/h4-6,12H,3H2,1-2H3
InChIKeyHZCMVRWNPGQVPA-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-bromo-6-sulfanylphenyl)propan-1-one
CID 118830121
1-(2-methyl-3-sulfanylphenyl)propan-1-one
CID 131052001
tert-butyl 2-methyl-6-sulfanylbenzoate
CID 170757157
2,6-dimethylbenzenecarbothioic S-acid
CID 91881639
N,N-diethyl-2-methyl-6-propanoylbenzamide
CID 15867089
2-bromo-1-(2,6-dimethylphenyl)ethanone
CID 14972767
1-[2-(bromomethyl)-3-sulfanylphenyl]propan-1-one
CID 130780344
4-(2,6-dimethylphenyl)-2-ethyl-4-oxobutanoic acid
CID 159297724
ethyl 2,6-dimethylbenzoate
CID 520807
ethane;1-(2-fluoro-6-hydroxyphenyl)propan-1-one
CID 161428232
1-(2,6-dimethylphenyl)nonan-1-one
CID 114026790
[(2,6-dimethylbenzoyl)-ethylphosphanyl]-(2,6-dimethylphenyl)methanone
CID 134261084

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-6-sulfanylphenyl)propan-1-one?
The IUPAC name of 1-(2-methyl-6-sulfanylphenyl)propan-1-one (CID 130776654) is 1-(2-methyl-6-sulfanylphenyl)propan-1-one.
What is the SMILES notation for 1-(2-methyl-6-sulfanylphenyl)propan-1-one?
The canonical SMILES for 1-(2-methyl-6-sulfanylphenyl)propan-1-one is CCC(=O)c1c(C)cccc1S.
What is the InChIKey of 1-(2-methyl-6-sulfanylphenyl)propan-1-one?
The InChIKey is HZCMVRWNPGQVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c1-3-8(11)10-7(2)5-4-6-9(10)12/h4-6,12H,3H2,1-2H3.
What are the key properties of 1-(2-methyl-6-sulfanylphenyl)propan-1-one?
1-(2-methyl-6-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-6-sulfanylphenyl)propan-1-one is sourced from PubChem (CID 130776654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).