3-(2-hydroxyethylsulfanyl)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one

C15H26O2S — CID 67019864

IUPAC3-(2-hydroxyethylsulfanyl)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one
SMILESCC1=CCCC(C)(C)C1C(=O)CC(C)SCCO
InChIInChI=1S/C15H26O2S/c1-11-6-5-7-15(3,4)14(11)13(17)10-12(2)18-9-8-16/h6,12,14,16H,5,7-10H2,1-4H3
InChIKeyVOJJBWBHXYNKAF-UHFFFAOYSA-N
MW270.44 g/mol
LogP3.44
Rot. Bonds6

About 3-(2-hydroxyethylsulfanyl)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one

3-(2-hydroxyethylsulfanyl)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one (PubChem CID 67019864) has the molecular formula C15H26O2S and a molecular weight of 270.44 g/mol. Its IUPAC name is 3-(2-hydroxyethylsulfanyl)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one.

Molecular Properties

Compound Name3-(2-hydroxyethylsulfanyl)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one
PubChem CID67019864
Molecular FormulaC15H26O2S
Molecular Weight270.44 g/mol
Exact Mass270.17
IUPAC Name3-(2-hydroxyethylsulfanyl)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one
SMILESCC1=CCCC(C)(C)C1C(=O)CC(C)SCCO
InChIInChI=1S/C15H26O2S/c1-11-6-5-7-15(3,4)14(11)13(17)10-12(2)18-9-8-16/h6,12,14,16H,5,7-10H2,1-4H3
InChIKeyVOJJBWBHXYNKAF-UHFFFAOYSA-N
XLogP3.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-hydroxyethylsulfanyl)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-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 3-(2-hydroxyethylsulfanyl)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one?
The IUPAC name of 3-(2-hydroxyethylsulfanyl)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one (CID 67019864) is 3-(2-hydroxyethylsulfanyl)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one.
What is the SMILES notation for 3-(2-hydroxyethylsulfanyl)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one?
The canonical SMILES for 3-(2-hydroxyethylsulfanyl)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one is CC1=CCCC(C)(C)C1C(=O)CC(C)SCCO.
What is the InChIKey of 3-(2-hydroxyethylsulfanyl)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one?
The InChIKey is VOJJBWBHXYNKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2S/c1-11-6-5-7-15(3,4)14(11)13(17)10-12(2)18-9-8-16/h6,12,14,16H,5,7-10H2,1-4H3.
What are the key properties of 3-(2-hydroxyethylsulfanyl)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one?
3-(2-hydroxyethylsulfanyl)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one has a molecular weight of 270.44 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethylsulfanyl)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one is sourced from PubChem (CID 67019864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).