2,2-dimethyl-6-sulfanylhexan-3-one

C8H16OS — CID 58435450

IUPAC2,2-dimethyl-6-sulfanylhexan-3-one
SMILESCC(C)(C)C(=O)CCCS
InChIInChI=1S/C8H16OS/c1-8(2,3)7(9)5-4-6-10/h10H,4-6H2,1-3H3
InChIKeyXIQGFEAJSBVROD-UHFFFAOYSA-N
MW160.28 g/mol
LogP2.31
Rot. Bonds3

About 2,2-dimethyl-6-sulfanylhexan-3-one

2,2-dimethyl-6-sulfanylhexan-3-one (PubChem CID 58435450) has the molecular formula C8H16OS and a molecular weight of 160.28 g/mol. Its IUPAC name is 2,2-dimethyl-6-sulfanylhexan-3-one.

Molecular Properties

Compound Name2,2-dimethyl-6-sulfanylhexan-3-one
PubChem CID58435450
Molecular FormulaC8H16OS
Molecular Weight160.28 g/mol
Exact Mass160.09
IUPAC Name2,2-dimethyl-6-sulfanylhexan-3-one
SMILESCC(C)(C)C(=O)CCCS
InChIInChI=1S/C8H16OS/c1-8(2,3)7(9)5-4-6-10/h10H,4-6H2,1-3H3
InChIKeyXIQGFEAJSBVROD-UHFFFAOYSA-N
XLogP2.31
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.28
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-6-sulfanylhexan-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 2,2-dimethyl-6-sulfanylhexan-3-one?
The IUPAC name of 2,2-dimethyl-6-sulfanylhexan-3-one (CID 58435450) is 2,2-dimethyl-6-sulfanylhexan-3-one.
What is the SMILES notation for 2,2-dimethyl-6-sulfanylhexan-3-one?
The canonical SMILES for 2,2-dimethyl-6-sulfanylhexan-3-one is CC(C)(C)C(=O)CCCS.
What is the InChIKey of 2,2-dimethyl-6-sulfanylhexan-3-one?
The InChIKey is XIQGFEAJSBVROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS/c1-8(2,3)7(9)5-4-6-10/h10H,4-6H2,1-3H3.
What are the key properties of 2,2-dimethyl-6-sulfanylhexan-3-one?
2,2-dimethyl-6-sulfanylhexan-3-one has a molecular weight of 160.28 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-sulfanylhexan-3-one is sourced from PubChem (CID 58435450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).