1-(4,4-dimethyl-2-oxopentyl)sulfanyl-4,4-dimethylpentan-2-one

C14H26O2S — CID 14924230

IUPAC1-(4,4-dimethyl-2-oxopentyl)sulfanyl-4,4-dimethylpentan-2-one
SMILESCC(C)(C)CC(=O)CSCC(=O)CC(C)(C)C
InChIInChI=1S/C14H26O2S/c1-13(2,3)7-11(15)9-17-10-12(16)8-14(4,5)6/h7-10H2,1-6H3
InChIKeyQHJSSEGIQKBMMF-UHFFFAOYSA-N
MW258.43 g/mol
LogP3.73
Rot. Bonds6

About 1-(4,4-dimethyl-2-oxopentyl)sulfanyl-4,4-dimethylpentan-2-one

1-(4,4-dimethyl-2-oxopentyl)sulfanyl-4,4-dimethylpentan-2-one (PubChem CID 14924230) has the molecular formula C14H26O2S and a molecular weight of 258.43 g/mol. Its IUPAC name is 1-(4,4-dimethyl-2-oxopentyl)sulfanyl-4,4-dimethylpentan-2-one.

Molecular Properties

Compound Name1-(4,4-dimethyl-2-oxopentyl)sulfanyl-4,4-dimethylpentan-2-one
PubChem CID14924230
Molecular FormulaC14H26O2S
Molecular Weight258.43 g/mol
Exact Mass258.17
IUPAC Name1-(4,4-dimethyl-2-oxopentyl)sulfanyl-4,4-dimethylpentan-2-one
SMILESCC(C)(C)CC(=O)CSCC(=O)CC(C)(C)C
InChIInChI=1S/C14H26O2S/c1-13(2,3)7-11(15)9-17-10-12(16)8-14(4,5)6/h7-10H2,1-6H3
InChIKeyQHJSSEGIQKBMMF-UHFFFAOYSA-N
XLogP3.73
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4,4-dimethyl-2-oxopentyl)sulfanyl-4,4-dimethylpentan-2-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 1-(4,4-dimethyl-2-oxopentyl)sulfanyl-4,4-dimethylpentan-2-one?
The IUPAC name of 1-(4,4-dimethyl-2-oxopentyl)sulfanyl-4,4-dimethylpentan-2-one (CID 14924230) is 1-(4,4-dimethyl-2-oxopentyl)sulfanyl-4,4-dimethylpentan-2-one.
What is the SMILES notation for 1-(4,4-dimethyl-2-oxopentyl)sulfanyl-4,4-dimethylpentan-2-one?
The canonical SMILES for 1-(4,4-dimethyl-2-oxopentyl)sulfanyl-4,4-dimethylpentan-2-one is CC(C)(C)CC(=O)CSCC(=O)CC(C)(C)C.
What is the InChIKey of 1-(4,4-dimethyl-2-oxopentyl)sulfanyl-4,4-dimethylpentan-2-one?
The InChIKey is QHJSSEGIQKBMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2S/c1-13(2,3)7-11(15)9-17-10-12(16)8-14(4,5)6/h7-10H2,1-6H3.
What are the key properties of 1-(4,4-dimethyl-2-oxopentyl)sulfanyl-4,4-dimethylpentan-2-one?
1-(4,4-dimethyl-2-oxopentyl)sulfanyl-4,4-dimethylpentan-2-one has a molecular weight of 258.43 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethyl-2-oxopentyl)sulfanyl-4,4-dimethylpentan-2-one is sourced from PubChem (CID 14924230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).