2-[4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-ylsulfanyl]ethanol

C15H28OS — CID 91458069

IUPAC2-[4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-ylsulfanyl]ethanol
SMILESCC(CCC1C(C)C=CCC1(C)C)SCCO
InChIInChI=1S/C15H28OS/c1-12-6-5-9-15(3,4)14(12)8-7-13(2)17-11-10-16/h5-6,12-14,16H,7-11H2,1-4H3
InChIKeyHVSCFWUUFGPCGX-UHFFFAOYSA-N
MW256.45 g/mol
LogP4.12
Rot. Bonds6

About 2-[4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-ylsulfanyl]ethanol

2-[4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-ylsulfanyl]ethanol (PubChem CID 91458069) has the molecular formula C15H28OS and a molecular weight of 256.45 g/mol. Its IUPAC name is 2-[4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-ylsulfanyl]ethanol.

Molecular Properties

Compound Name2-[4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-ylsulfanyl]ethanol
PubChem CID91458069
Molecular FormulaC15H28OS
Molecular Weight256.45 g/mol
Exact Mass256.19
IUPAC Name2-[4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-ylsulfanyl]ethanol
SMILESCC(CCC1C(C)C=CCC1(C)C)SCCO
InChIInChI=1S/C15H28OS/c1-12-6-5-9-15(3,4)14(12)8-7-13(2)17-11-10-16/h5-6,12-14,16H,7-11H2,1-4H3
InChIKeyHVSCFWUUFGPCGX-UHFFFAOYSA-N
XLogP4.12
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.45
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-ylsulfanyl]ethanol with MolForge

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Launch Full Analysis

Related Compounds

2-[(E)-3-methylnon-6-enyl]sulfanylethanol
CID 59324361
3-(2-Hydroxyethylsulfanyl)-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one
CID 67019862
1-[1-(2,3-Dimethyl-2-bicyclo[2.2.1]hept-5-enyl)ethylsulfanyl]propan-2-ol
CID 71132461
2-[1-(2,3-Dimethyl-2-bicyclo[2.2.1]hept-5-enyl)ethylsulfanyl]ethanol
CID 71132462
2-(3-Methylnon-6-enylsulfanyl)ethanol
CID 72255942
2-[4-(2,6,6-Trimethylcyclohex-2-en-1-yl)butan-2-ylsulfanyl]ethanol
CID 90950241
2-[2-[(4R)-4-methylcyclohexen-1-yl]propan-2-ylsulfanyl]ethanol
CID 9990829
3-Hexadecylsulfanyl-2-(6-methylcyclohex-3-en-1-yl)propan-1-ol
CID 20462334
2-[2-(4-Ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)prop-2-enylsulfanyl]ethanol
CID 45107194
(2S)-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]sulfanyl]but-3-en-1-ol
CID 102181542

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-ylsulfanyl]ethanol?
The IUPAC name of 2-[4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-ylsulfanyl]ethanol (CID 91458069) is 2-[4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-ylsulfanyl]ethanol.
What is the SMILES notation for 2-[4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-ylsulfanyl]ethanol?
The canonical SMILES for 2-[4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-ylsulfanyl]ethanol is CC(CCC1C(C)C=CCC1(C)C)SCCO.
What is the InChIKey of 2-[4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-ylsulfanyl]ethanol?
The InChIKey is HVSCFWUUFGPCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28OS/c1-12-6-5-9-15(3,4)14(12)8-7-13(2)17-11-10-16/h5-6,12-14,16H,7-11H2,1-4H3.
What are the key properties of 2-[4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-ylsulfanyl]ethanol?
2-[4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-ylsulfanyl]ethanol has a molecular weight of 256.45 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-ylsulfanyl]ethanol is sourced from PubChem (CID 91458069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).