[(1S,6R)-6-(1,3-dithian-2-ylmethyl)cyclohex-3-en-1-yl]methanol

C12H20OS2 — CID 57380241

IUPAC[(1S,6R)-6-(1,3-dithian-2-ylmethyl)cyclohex-3-en-1-yl]methanol
SMILESOC[C@H]1CC=CC[C@@H]1CC1SCCCS1
InChIInChI=1S/C12H20OS2/c13-9-11-5-2-1-4-10(11)8-12-14-6-3-7-15-12/h1-2,10-13H,3-9H2/t10-,11-/m1/s1
InChIKeyUUIBBZQBWBZMJI-GHMZBOCLSA-N
MW244.42 g/mol
LogP3.15
Rot. Bonds3

About [(1S,6R)-6-(1,3-dithian-2-ylmethyl)cyclohex-3-en-1-yl]methanol

[(1S,6R)-6-(1,3-dithian-2-ylmethyl)cyclohex-3-en-1-yl]methanol (PubChem CID 57380241) has the molecular formula C12H20OS2 and a molecular weight of 244.42 g/mol. Its IUPAC name is [(1S,6R)-6-(1,3-dithian-2-ylmethyl)cyclohex-3-en-1-yl]methanol.

Molecular Properties

Compound Name[(1S,6R)-6-(1,3-dithian-2-ylmethyl)cyclohex-3-en-1-yl]methanol
PubChem CID57380241
Molecular FormulaC12H20OS2
Molecular Weight244.42 g/mol
Exact Mass244.10
IUPAC Name[(1S,6R)-6-(1,3-dithian-2-ylmethyl)cyclohex-3-en-1-yl]methanol
SMILESOC[C@H]1CC=CC[C@@H]1CC1SCCCS1
InChIInChI=1S/C12H20OS2/c13-9-11-5-2-1-4-10(11)8-12-14-6-3-7-15-12/h1-2,10-13H,3-9H2/t10-,11-/m1/s1
InChIKeyUUIBBZQBWBZMJI-GHMZBOCLSA-N
XLogP3.15
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.42
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,6R)-6-(1,3-dithian-2-ylmethyl)cyclohex-3-en-1-yl]methanol 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 [(1S,6R)-6-(1,3-dithian-2-ylmethyl)cyclohex-3-en-1-yl]methanol?
The IUPAC name of [(1S,6R)-6-(1,3-dithian-2-ylmethyl)cyclohex-3-en-1-yl]methanol (CID 57380241) is [(1S,6R)-6-(1,3-dithian-2-ylmethyl)cyclohex-3-en-1-yl]methanol.
What is the SMILES notation for [(1S,6R)-6-(1,3-dithian-2-ylmethyl)cyclohex-3-en-1-yl]methanol?
The canonical SMILES for [(1S,6R)-6-(1,3-dithian-2-ylmethyl)cyclohex-3-en-1-yl]methanol is OC[C@H]1CC=CC[C@@H]1CC1SCCCS1.
What is the InChIKey of [(1S,6R)-6-(1,3-dithian-2-ylmethyl)cyclohex-3-en-1-yl]methanol?
The InChIKey is UUIBBZQBWBZMJI-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H20OS2/c13-9-11-5-2-1-4-10(11)8-12-14-6-3-7-15-12/h1-2,10-13H,3-9H2/t10-,11-/m1/s1.
What are the key properties of [(1S,6R)-6-(1,3-dithian-2-ylmethyl)cyclohex-3-en-1-yl]methanol?
[(1S,6R)-6-(1,3-dithian-2-ylmethyl)cyclohex-3-en-1-yl]methanol has a molecular weight of 244.42 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R)-6-(1,3-dithian-2-ylmethyl)cyclohex-3-en-1-yl]methanol is sourced from PubChem (CID 57380241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).