3-methyl-1-phenylsulfanylbutan-2-one

C11H14OS — CID 551265

IUPAC3-methyl-1-phenylsulfanylbutan-2-one
SMILESCC(C)C(=O)CSc1ccccc1
InChIInChI=1S/C11H14OS/c1-9(2)11(12)8-13-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyMZAUOCRPISRSTQ-UHFFFAOYSA-N
MW194.30 g/mol
LogP3.00
Rot. Bonds4

About 3-methyl-1-phenylsulfanylbutan-2-one

3-methyl-1-phenylsulfanylbutan-2-one (PubChem CID 551265) has the molecular formula C11H14OS and a molecular weight of 194.30 g/mol. Its IUPAC name is 3-methyl-1-phenylsulfanylbutan-2-one.

Molecular Properties

Compound Name3-methyl-1-phenylsulfanylbutan-2-one
PubChem CID551265
Molecular FormulaC11H14OS
Molecular Weight194.30 g/mol
Exact Mass194.08
IUPAC Name3-methyl-1-phenylsulfanylbutan-2-one
SMILESCC(C)C(=O)CSc1ccccc1
InChIInChI=1S/C11H14OS/c1-9(2)11(12)8-13-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyMZAUOCRPISRSTQ-UHFFFAOYSA-N
XLogP3.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-phenylsulfanylbutan-2-one?
The IUPAC name of 3-methyl-1-phenylsulfanylbutan-2-one (CID 551265) is 3-methyl-1-phenylsulfanylbutan-2-one.
What is the SMILES notation for 3-methyl-1-phenylsulfanylbutan-2-one?
The canonical SMILES for 3-methyl-1-phenylsulfanylbutan-2-one is CC(C)C(=O)CSc1ccccc1.
What is the InChIKey of 3-methyl-1-phenylsulfanylbutan-2-one?
The InChIKey is MZAUOCRPISRSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14OS/c1-9(2)11(12)8-13-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3.
What are the key properties of 3-methyl-1-phenylsulfanylbutan-2-one?
3-methyl-1-phenylsulfanylbutan-2-one has a molecular weight of 194.30 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-phenylsulfanylbutan-2-one is sourced from PubChem (CID 551265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).