1-(4-methylphenyl)sulfanylpropan-2-one

C10H12OS — CID 2779874

IUPAC1-(4-methylphenyl)sulfanylpropan-2-one
SMILESCC(=O)CSc1ccc(C)cc1
InChIInChI=1S/C10H12OS/c1-8-3-5-10(6-4-8)12-7-9(2)11/h3-6H,7H2,1-2H3
InChIKeyCYDGCRNQPJVYSN-UHFFFAOYSA-N
MW180.27 g/mol
LogP2.68
Rot. Bonds3

About 1-(4-methylphenyl)sulfanylpropan-2-one

1-(4-methylphenyl)sulfanylpropan-2-one (PubChem CID 2779874) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfanylpropan-2-one.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfanylpropan-2-one
PubChem CID2779874
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name1-(4-methylphenyl)sulfanylpropan-2-one
SMILESCC(=O)CSc1ccc(C)cc1
InChIInChI=1S/C10H12OS/c1-8-3-5-10(6-4-8)12-7-9(2)11/h3-6H,7H2,1-2H3
InChIKeyCYDGCRNQPJVYSN-UHFFFAOYSA-N
XLogP2.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfanylpropan-2-one?
The IUPAC name of 1-(4-methylphenyl)sulfanylpropan-2-one (CID 2779874) is 1-(4-methylphenyl)sulfanylpropan-2-one.
What is the SMILES notation for 1-(4-methylphenyl)sulfanylpropan-2-one?
The canonical SMILES for 1-(4-methylphenyl)sulfanylpropan-2-one is CC(=O)CSc1ccc(C)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfanylpropan-2-one?
The InChIKey is CYDGCRNQPJVYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c1-8-3-5-10(6-4-8)12-7-9(2)11/h3-6H,7H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)sulfanylpropan-2-one?
1-(4-methylphenyl)sulfanylpropan-2-one has a molecular weight of 180.27 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfanylpropan-2-one is sourced from PubChem (CID 2779874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).