1-(3-methylcyclohex-3-en-1-yl)-2-(trimethyl-λ4-sulfanyl)ethanol

C12H24OS — CID 91464734

IUPAC1-(3-methylcyclohex-3-en-1-yl)-2-(trimethyl-λ4-sulfanyl)ethanol
SMILESCC1=CCCC(C(O)CS(C)(C)C)C1
InChIInChI=1S/C12H24OS/c1-10-6-5-7-11(8-10)12(13)9-14(2,3)4/h6,11-13H,5,7-9H2,1-4H3
InChIKeyGTEKANMZOIHCSA-UHFFFAOYSA-N
MW216.39 g/mol
LogP2.79
Rot. Bonds3

About 1-(3-methylcyclohex-3-en-1-yl)-2-(trimethyl-λ4-sulfanyl)ethanol

1-(3-methylcyclohex-3-en-1-yl)-2-(trimethyl-λ4-sulfanyl)ethanol (PubChem CID 91464734) has the molecular formula C12H24OS and a molecular weight of 216.39 g/mol. Its IUPAC name is 1-(3-methylcyclohex-3-en-1-yl)-2-(trimethyl-λ4-sulfanyl)ethanol.

Molecular Properties

Compound Name1-(3-methylcyclohex-3-en-1-yl)-2-(trimethyl-λ4-sulfanyl)ethanol
PubChem CID91464734
Molecular FormulaC12H24OS
Molecular Weight216.39 g/mol
Exact Mass216.15
IUPAC Name1-(3-methylcyclohex-3-en-1-yl)-2-(trimethyl-λ4-sulfanyl)ethanol
SMILESCC1=CCCC(C(O)CS(C)(C)C)C1
InChIInChI=1S/C12H24OS/c1-10-6-5-7-11(8-10)12(13)9-14(2,3)4/h6,11-13H,5,7-9H2,1-4H3
InChIKeyGTEKANMZOIHCSA-UHFFFAOYSA-N
XLogP2.79
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.39
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,6S)-3-methyl-6-(3-propylsulfanylprop-1-en-2-yl)cyclohex-3-ene-1,2-diol
CID 71525225
ethene;4-methyl-2-[(3S,5E)-7,7,7-trifluoro-6-methylhepta-1,5-dien-3-yl]-2,3-dihydrothiophen-3-ol
CID 143813996
4-methyl-2-[(3S,5E)-7,7,7-trifluoro-6-methylhepta-1,5-dien-3-yl]-2,3-dihydrothiophen-3-ol
CID 143813997
(1R,2R)-1-[(1S,5S)-5-ethenylcyclopent-2-en-1-yl]-2-ethylsulfanylbut-3-en-1-ol
CID 638932
(7-Methyl-1,4-dithiaspiro[4.5]dec-6-en-8-yl)methanol
CID 3398611
(1S,2R)-1-(cyclohexen-1-yl)-3-ethylsulfanyl-2-methylpropan-1-ol
CID 12120003
3,7-Dimethyl-3-(methylsulfanyl)oct-6-en-1-ol
CID 14759793
1-(5-Ethenylcyclopent-2-en-1-yl)-2-ethylsulfanylbut-3-en-1-ol
CID 22298064
1-(2-Bicyclo[2.2.1]hept-5-enylmethylsulfanyl)hexan-2-ol
CID 20649857
(3-Hydroxy-5,5-dimethylcyclohexen-1-yl)methyl-dimethylsulfanium
CID 58718098
4-(2-Methylsulfanylbutan-2-yl)cyclohex-3-en-1-ol
CID 70441530
(2S)-1-(5,6-dihydro-1-benzothiophen-5-yl)pentan-2-ol
CID 71163590

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylcyclohex-3-en-1-yl)-2-(trimethyl-λ4-sulfanyl)ethanol?
The IUPAC name of 1-(3-methylcyclohex-3-en-1-yl)-2-(trimethyl-λ4-sulfanyl)ethanol (CID 91464734) is 1-(3-methylcyclohex-3-en-1-yl)-2-(trimethyl-λ4-sulfanyl)ethanol.
What is the SMILES notation for 1-(3-methylcyclohex-3-en-1-yl)-2-(trimethyl-λ4-sulfanyl)ethanol?
The canonical SMILES for 1-(3-methylcyclohex-3-en-1-yl)-2-(trimethyl-λ4-sulfanyl)ethanol is CC1=CCCC(C(O)CS(C)(C)C)C1.
What is the InChIKey of 1-(3-methylcyclohex-3-en-1-yl)-2-(trimethyl-λ4-sulfanyl)ethanol?
The InChIKey is GTEKANMZOIHCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24OS/c1-10-6-5-7-11(8-10)12(13)9-14(2,3)4/h6,11-13H,5,7-9H2,1-4H3.
What are the key properties of 1-(3-methylcyclohex-3-en-1-yl)-2-(trimethyl-λ4-sulfanyl)ethanol?
1-(3-methylcyclohex-3-en-1-yl)-2-(trimethyl-λ4-sulfanyl)ethanol has a molecular weight of 216.39 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylcyclohex-3-en-1-yl)-2-(trimethyl-λ4-sulfanyl)ethanol is sourced from PubChem (CID 91464734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).