1-(4,5-dimethyl-2-sulfanylphenyl)ethanone

C10H12OS — CID 130137149

IUPAC1-(4,5-dimethyl-2-sulfanylphenyl)ethanone
SMILESCC(=O)c1cc(C)c(C)cc1S
InChIInChI=1S/C10H12OS/c1-6-4-9(8(3)11)10(12)5-7(6)2/h4-5,12H,1-3H3
InChIKeyDIPURLGCFVWPSE-UHFFFAOYSA-N
MW180.27 g/mol
LogP2.79
Rot. Bonds1

About 1-(4,5-dimethyl-2-sulfanylphenyl)ethanone

1-(4,5-dimethyl-2-sulfanylphenyl)ethanone (PubChem CID 130137149) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is 1-(4,5-dimethyl-2-sulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-(4,5-dimethyl-2-sulfanylphenyl)ethanone
PubChem CID130137149
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name1-(4,5-dimethyl-2-sulfanylphenyl)ethanone
SMILESCC(=O)c1cc(C)c(C)cc1S
InChIInChI=1S/C10H12OS/c1-6-4-9(8(3)11)10(12)5-7(6)2/h4-5,12H,1-3H3
InChIKeyDIPURLGCFVWPSE-UHFFFAOYSA-N
XLogP2.79
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 52.79
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-[4,5-dimethyl-2-(trifluoromethyl)phenyl]ethanone
CID 131384993
1-(2,3,4-trihydroxy-5-methylphenyl)ethanone
CID 56838439
1-(4,5-dimethyl-2-nitrophenyl)ethanone
CID 18739842
1-(2,3-dihydroxy-4,5-dimethylphenyl)ethanone
CID 117278320
1-(2-bromo-4-methoxy-5-methylphenyl)ethanone
CID 134818651
sodium 1-(3-methyl-4-sulfanylphenyl)ethanone
CID 22351836
1-(2-hydroxy-4-iodo-5-methylphenyl)ethanone
CID 58207836
sodium 2,4,5-trimethylbenzenethiol
CID 22351999
1-(5-hydroxy-2,4-dimethylphenyl)ethanone
CID 119014480
zinc 1-(3,5-diacetyl-4-sulfanylphenyl)ethanone
CID 22351834
1-[4-chloro-5-methyl-2-(trifluoromethyl)phenyl]ethanone
CID 171003757
1-(4-bromo-3-hydroxy-2,5-dimethylphenyl)ethanone
CID 84801902

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethyl-2-sulfanylphenyl)ethanone?
The IUPAC name of 1-(4,5-dimethyl-2-sulfanylphenyl)ethanone (CID 130137149) is 1-(4,5-dimethyl-2-sulfanylphenyl)ethanone.
What is the SMILES notation for 1-(4,5-dimethyl-2-sulfanylphenyl)ethanone?
The canonical SMILES for 1-(4,5-dimethyl-2-sulfanylphenyl)ethanone is CC(=O)c1cc(C)c(C)cc1S.
What is the InChIKey of 1-(4,5-dimethyl-2-sulfanylphenyl)ethanone?
The InChIKey is DIPURLGCFVWPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c1-6-4-9(8(3)11)10(12)5-7(6)2/h4-5,12H,1-3H3.
What are the key properties of 1-(4,5-dimethyl-2-sulfanylphenyl)ethanone?
1-(4,5-dimethyl-2-sulfanylphenyl)ethanone has a molecular weight of 180.27 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethyl-2-sulfanylphenyl)ethanone is sourced from PubChem (CID 130137149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).