2-hydroxy-1-(4-methylphenyl)-2-methylsulfanylethanone

C10H12O2S — CID 130122073

IUPAC2-hydroxy-1-(4-methylphenyl)-2-methylsulfanylethanone
SMILESCSC(O)C(=O)c1ccc(C)cc1
InChIInChI=1S/C10H12O2S/c1-7-3-5-8(6-4-7)9(11)10(12)13-2/h3-6,10,12H,1-2H3
InChIKeyDJBXXXPUJVGHHW-UHFFFAOYSA-N
MW196.27 g/mol
LogP1.86
Rot. Bonds3

About 2-hydroxy-1-(4-methylphenyl)-2-methylsulfanylethanone

2-hydroxy-1-(4-methylphenyl)-2-methylsulfanylethanone (PubChem CID 130122073) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is 2-hydroxy-1-(4-methylphenyl)-2-methylsulfanylethanone.

Molecular Properties

Compound Name2-hydroxy-1-(4-methylphenyl)-2-methylsulfanylethanone
PubChem CID130122073
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name2-hydroxy-1-(4-methylphenyl)-2-methylsulfanylethanone
SMILESCSC(O)C(=O)c1ccc(C)cc1
InChIInChI=1S/C10H12O2S/c1-7-3-5-8(6-4-7)9(11)10(12)13-2/h3-6,10,12H,1-2H3
InChIKeyDJBXXXPUJVGHHW-UHFFFAOYSA-N
XLogP1.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

CID 70455298
CID 70455298
2,2-difluoro-1-(4-methylphenyl)ethanone;hydron
CID 131857858
N-[(1S)-1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-methylbenzamide
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3-ethyl-2-hydroxy-1-(4-methylphenyl)pentan-1-one
CID 103458462
2-bromo-2-tert-butylsulfanyl-1-(4-methylphenyl)ethanone
CID 71318813
2,3-dibromo-1-(4-methylphenyl)propan-1-one
CID 130938637
1-[4-[2-[4-(4-methylphenyl)phenyl]ethynyl]phenyl]ethanone
CID 18738024
2-bromo-1-(4-bromophenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 131954877
2-azido-2-fluoro-1-(4-methylphenyl)ethanone
CID 170553086
2-methylpropanoic acid;1,4-xylene
CID 142846820
(2S,3S)-2,3-dibromo-1,3-bis(4-methylphenyl)propan-1-one
CID 100994728
2-chloro-1-(4-methylphenyl)but-3-en-1-one
CID 12669130

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-(4-methylphenyl)-2-methylsulfanylethanone?
The IUPAC name of 2-hydroxy-1-(4-methylphenyl)-2-methylsulfanylethanone (CID 130122073) is 2-hydroxy-1-(4-methylphenyl)-2-methylsulfanylethanone.
What is the SMILES notation for 2-hydroxy-1-(4-methylphenyl)-2-methylsulfanylethanone?
The canonical SMILES for 2-hydroxy-1-(4-methylphenyl)-2-methylsulfanylethanone is CSC(O)C(=O)c1ccc(C)cc1.
What is the InChIKey of 2-hydroxy-1-(4-methylphenyl)-2-methylsulfanylethanone?
The InChIKey is DJBXXXPUJVGHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-7-3-5-8(6-4-7)9(11)10(12)13-2/h3-6,10,12H,1-2H3.
What are the key properties of 2-hydroxy-1-(4-methylphenyl)-2-methylsulfanylethanone?
2-hydroxy-1-(4-methylphenyl)-2-methylsulfanylethanone has a molecular weight of 196.27 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-(4-methylphenyl)-2-methylsulfanylethanone is sourced from PubChem (CID 130122073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).