3-(1,3-dithian-2-yl)-2-methylcyclohex-2-en-1-ol

C11H18OS2 — CID 10775839

IUPAC3-(1,3-dithian-2-yl)-2-methylcyclohex-2-en-1-ol
SMILESCC1=C(C2SCCCS2)CCCC1O
InChIInChI=1S/C11H18OS2/c1-8-9(4-2-5-10(8)12)11-13-6-3-7-14-11/h10-12H,2-7H2,1H3
InChIKeyREZPPUXIGROSTR-UHFFFAOYSA-N
MW230.40 g/mol
LogP3.04
Rot. Bonds1

About 3-(1,3-dithian-2-yl)-2-methylcyclohex-2-en-1-ol

3-(1,3-dithian-2-yl)-2-methylcyclohex-2-en-1-ol (PubChem CID 10775839) has the molecular formula C11H18OS2 and a molecular weight of 230.40 g/mol. Its IUPAC name is 3-(1,3-dithian-2-yl)-2-methylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name3-(1,3-dithian-2-yl)-2-methylcyclohex-2-en-1-ol
PubChem CID10775839
Molecular FormulaC11H18OS2
Molecular Weight230.40 g/mol
Exact Mass230.08
IUPAC Name3-(1,3-dithian-2-yl)-2-methylcyclohex-2-en-1-ol
SMILESCC1=C(C2SCCCS2)CCCC1O
InChIInChI=1S/C11H18OS2/c1-8-9(4-2-5-10(8)12)11-13-6-3-7-14-11/h10-12H,2-7H2,1H3
InChIKeyREZPPUXIGROSTR-UHFFFAOYSA-N
XLogP3.04
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.40
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dithian-2-yl)-2-methylcyclohex-2-en-1-ol?
The IUPAC name of 3-(1,3-dithian-2-yl)-2-methylcyclohex-2-en-1-ol (CID 10775839) is 3-(1,3-dithian-2-yl)-2-methylcyclohex-2-en-1-ol.
What is the SMILES notation for 3-(1,3-dithian-2-yl)-2-methylcyclohex-2-en-1-ol?
The canonical SMILES for 3-(1,3-dithian-2-yl)-2-methylcyclohex-2-en-1-ol is CC1=C(C2SCCCS2)CCCC1O.
What is the InChIKey of 3-(1,3-dithian-2-yl)-2-methylcyclohex-2-en-1-ol?
The InChIKey is REZPPUXIGROSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18OS2/c1-8-9(4-2-5-10(8)12)11-13-6-3-7-14-11/h10-12H,2-7H2,1H3.
What are the key properties of 3-(1,3-dithian-2-yl)-2-methylcyclohex-2-en-1-ol?
3-(1,3-dithian-2-yl)-2-methylcyclohex-2-en-1-ol has a molecular weight of 230.40 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dithian-2-yl)-2-methylcyclohex-2-en-1-ol is sourced from PubChem (CID 10775839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).