1-cyclohex-3-en-1-yl-2-(thiolan-1-ium-1-yl)ethanol

C12H21OS+ — CID 148659264

IUPAC1-cyclohex-3-en-1-yl-2-(thiolan-1-ium-1-yl)ethanol
SMILESOC(C[S+]1CCCC1)C1CC=CCC1
InChIInChI=1S/C12H21OS/c13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h1-2,11-13H,3-10H2/q+1
InChIKeyNNLKWVHPWLPBGD-UHFFFAOYSA-N
MW213.37 g/mol
LogP2.12
Rot. Bonds3

About 1-cyclohex-3-en-1-yl-2-(thiolan-1-ium-1-yl)ethanol

1-cyclohex-3-en-1-yl-2-(thiolan-1-ium-1-yl)ethanol (PubChem CID 148659264) has the molecular formula C12H21OS+ and a molecular weight of 213.37 g/mol. Its IUPAC name is 1-cyclohex-3-en-1-yl-2-(thiolan-1-ium-1-yl)ethanol.

Molecular Properties

Compound Name1-cyclohex-3-en-1-yl-2-(thiolan-1-ium-1-yl)ethanol
PubChem CID148659264
Molecular FormulaC12H21OS+
Molecular Weight213.37 g/mol
Exact Mass213.13
IUPAC Name1-cyclohex-3-en-1-yl-2-(thiolan-1-ium-1-yl)ethanol
SMILESOC(C[S+]1CCCC1)C1CC=CCC1
InChIInChI=1S/C12H21OS/c13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h1-2,11-13H,3-10H2/q+1
InChIKeyNNLKWVHPWLPBGD-UHFFFAOYSA-N
XLogP2.12
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.37
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-cyclohex-3-en-1-yl-2-(thiolan-1-ium-1-yl)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,3aR,7aR)-1-oxo-2,3,3a,6,7,7a-hexahydro-1-benzothiophen-3-ol
CID 134927663
(3R,3aS,7aS)-1-oxo-2,3,3a,6,7,7a-hexahydro-1-benzothiophen-3-ol
CID 134994041
(1R,2R)-1-[(1S,5S)-5-ethenylcyclopent-2-en-1-yl]-2-ethylsulfanylbut-3-en-1-ol
CID 638932
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
1-(2-Bicyclo[2.2.1]hept-5-enylsulfanyl)hexan-2-ol
CID 20649862
1-(7-Oxabicyclo[2.2.1]hept-5-en-2-ylmethylsulfanyl)hexan-2-ol
CID 20649870
(1S,2R)-2-(1,3-oxathiolan-2-ylmethyl)cyclopent-3-en-1-ol
CID 22797685
7-Thiabicyclo[2.2.1]hept-5-en-2-ylmethanol
CID 66902639
[(7aR)-2,3,3a,4,7,7a-hexahydro-1-benzothiophen-2-yl]methanol
CID 68199882
(3-Methyl-2,3,3a,4,7,7a-hexahydro-1-benzothiophen-2-yl)methanol
CID 68199936
[(2R)-3-methyl-2,3,3a,4,7,7a-hexahydro-1-benzothiophen-2-yl]methanol
CID 68213044

Frequently Asked Questions

What is the IUPAC name of 1-cyclohex-3-en-1-yl-2-(thiolan-1-ium-1-yl)ethanol?
The IUPAC name of 1-cyclohex-3-en-1-yl-2-(thiolan-1-ium-1-yl)ethanol (CID 148659264) is 1-cyclohex-3-en-1-yl-2-(thiolan-1-ium-1-yl)ethanol.
What is the SMILES notation for 1-cyclohex-3-en-1-yl-2-(thiolan-1-ium-1-yl)ethanol?
The canonical SMILES for 1-cyclohex-3-en-1-yl-2-(thiolan-1-ium-1-yl)ethanol is OC(C[S+]1CCCC1)C1CC=CCC1.
What is the InChIKey of 1-cyclohex-3-en-1-yl-2-(thiolan-1-ium-1-yl)ethanol?
The InChIKey is NNLKWVHPWLPBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21OS/c13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h1-2,11-13H,3-10H2/q+1.
What are the key properties of 1-cyclohex-3-en-1-yl-2-(thiolan-1-ium-1-yl)ethanol?
1-cyclohex-3-en-1-yl-2-(thiolan-1-ium-1-yl)ethanol has a molecular weight of 213.37 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohex-3-en-1-yl-2-(thiolan-1-ium-1-yl)ethanol is sourced from PubChem (CID 148659264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).