4-methyl-1-phenylsulfanylpentan-3-one

C12H16OS — CID 12725355

IUPAC4-methyl-1-phenylsulfanylpentan-3-one
SMILESCC(C)C(=O)CCSc1ccccc1
InChIInChI=1S/C12H16OS/c1-10(2)12(13)8-9-14-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyZKDAUXJCMOUMGD-UHFFFAOYSA-N
MW208.33 g/mol
LogP3.39
Rot. Bonds5

About 4-methyl-1-phenylsulfanylpentan-3-one

4-methyl-1-phenylsulfanylpentan-3-one (PubChem CID 12725355) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 4-methyl-1-phenylsulfanylpentan-3-one.

Molecular Properties

Compound Name4-methyl-1-phenylsulfanylpentan-3-one
PubChem CID12725355
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name4-methyl-1-phenylsulfanylpentan-3-one
SMILESCC(C)C(=O)CCSc1ccccc1
InChIInChI=1S/C12H16OS/c1-10(2)12(13)8-9-14-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyZKDAUXJCMOUMGD-UHFFFAOYSA-N
XLogP3.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-phenylsulfanylpentan-3-one?
The IUPAC name of 4-methyl-1-phenylsulfanylpentan-3-one (CID 12725355) is 4-methyl-1-phenylsulfanylpentan-3-one.
What is the SMILES notation for 4-methyl-1-phenylsulfanylpentan-3-one?
The canonical SMILES for 4-methyl-1-phenylsulfanylpentan-3-one is CC(C)C(=O)CCSc1ccccc1.
What is the InChIKey of 4-methyl-1-phenylsulfanylpentan-3-one?
The InChIKey is ZKDAUXJCMOUMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-10(2)12(13)8-9-14-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 4-methyl-1-phenylsulfanylpentan-3-one?
4-methyl-1-phenylsulfanylpentan-3-one has a molecular weight of 208.33 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-phenylsulfanylpentan-3-one is sourced from PubChem (CID 12725355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).