2,4-dimethyl-1-methylsulfanylpentan-3-one

C8H16OS — CID 59753274

IUPAC2,4-dimethyl-1-methylsulfanylpentan-3-one
SMILESCSCC(C)C(=O)C(C)C
InChIInChI=1S/C8H16OS/c1-6(2)8(9)7(3)5-10-4/h6-7H,5H2,1-4H3
InChIKeyAVIBMSLPVUWXCB-UHFFFAOYSA-N
MW160.28 g/mol
LogP2.21
Rot. Bonds4

About 2,4-dimethyl-1-methylsulfanylpentan-3-one

2,4-dimethyl-1-methylsulfanylpentan-3-one (PubChem CID 59753274) has the molecular formula C8H16OS and a molecular weight of 160.28 g/mol. Its IUPAC name is 2,4-dimethyl-1-methylsulfanylpentan-3-one.

Molecular Properties

Compound Name2,4-dimethyl-1-methylsulfanylpentan-3-one
PubChem CID59753274
Molecular FormulaC8H16OS
Molecular Weight160.28 g/mol
Exact Mass160.09
IUPAC Name2,4-dimethyl-1-methylsulfanylpentan-3-one
SMILESCSCC(C)C(=O)C(C)C
InChIInChI=1S/C8H16OS/c1-6(2)8(9)7(3)5-10-4/h6-7H,5H2,1-4H3
InChIKeyAVIBMSLPVUWXCB-UHFFFAOYSA-N
XLogP2.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.28
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,4-dimethyl-1-methylsulfanylpentan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-1-methylsulfanylpentan-3-one?
The IUPAC name of 2,4-dimethyl-1-methylsulfanylpentan-3-one (CID 59753274) is 2,4-dimethyl-1-methylsulfanylpentan-3-one.
What is the SMILES notation for 2,4-dimethyl-1-methylsulfanylpentan-3-one?
The canonical SMILES for 2,4-dimethyl-1-methylsulfanylpentan-3-one is CSCC(C)C(=O)C(C)C.
What is the InChIKey of 2,4-dimethyl-1-methylsulfanylpentan-3-one?
The InChIKey is AVIBMSLPVUWXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS/c1-6(2)8(9)7(3)5-10-4/h6-7H,5H2,1-4H3.
What are the key properties of 2,4-dimethyl-1-methylsulfanylpentan-3-one?
2,4-dimethyl-1-methylsulfanylpentan-3-one has a molecular weight of 160.28 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1-methylsulfanylpentan-3-one is sourced from PubChem (CID 59753274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).