[6-(1,3-dithiolan-2-yl)-1-methylcyclohex-3-en-1-yl]methanol

C11H18OS2 — CID 13047888

IUPAC[6-(1,3-dithiolan-2-yl)-1-methylcyclohex-3-en-1-yl]methanol
SMILESCC1(CO)CC=CCC1C1SCCS1
InChIInChI=1S/C11H18OS2/c1-11(8-12)5-3-2-4-9(11)10-13-6-7-14-10/h2-3,9-10,12H,4-8H2,1H3
InChIKeyDLZUEOJCEYNJOF-UHFFFAOYSA-N
MW230.40 g/mol
LogP2.76
Rot. Bonds2

About [6-(1,3-dithiolan-2-yl)-1-methylcyclohex-3-en-1-yl]methanol

[6-(1,3-dithiolan-2-yl)-1-methylcyclohex-3-en-1-yl]methanol (PubChem CID 13047888) has the molecular formula C11H18OS2 and a molecular weight of 230.40 g/mol. Its IUPAC name is [6-(1,3-dithiolan-2-yl)-1-methylcyclohex-3-en-1-yl]methanol.

Molecular Properties

Compound Name[6-(1,3-dithiolan-2-yl)-1-methylcyclohex-3-en-1-yl]methanol
PubChem CID13047888
Molecular FormulaC11H18OS2
Molecular Weight230.40 g/mol
Exact Mass230.08
IUPAC Name[6-(1,3-dithiolan-2-yl)-1-methylcyclohex-3-en-1-yl]methanol
SMILESCC1(CO)CC=CCC1C1SCCS1
InChIInChI=1S/C11H18OS2/c1-11(8-12)5-3-2-4-9(11)10-13-6-7-14-10/h2-3,9-10,12H,4-8H2,1H3
InChIKeyDLZUEOJCEYNJOF-UHFFFAOYSA-N
XLogP2.76
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.40
LogP ≤ 52.76
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 [6-(1,3-dithiolan-2-yl)-1-methylcyclohex-3-en-1-yl]methanol?
The IUPAC name of [6-(1,3-dithiolan-2-yl)-1-methylcyclohex-3-en-1-yl]methanol (CID 13047888) is [6-(1,3-dithiolan-2-yl)-1-methylcyclohex-3-en-1-yl]methanol.
What is the SMILES notation for [6-(1,3-dithiolan-2-yl)-1-methylcyclohex-3-en-1-yl]methanol?
The canonical SMILES for [6-(1,3-dithiolan-2-yl)-1-methylcyclohex-3-en-1-yl]methanol is CC1(CO)CC=CCC1C1SCCS1.
What is the InChIKey of [6-(1,3-dithiolan-2-yl)-1-methylcyclohex-3-en-1-yl]methanol?
The InChIKey is DLZUEOJCEYNJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18OS2/c1-11(8-12)5-3-2-4-9(11)10-13-6-7-14-10/h2-3,9-10,12H,4-8H2,1H3.
What are the key properties of [6-(1,3-dithiolan-2-yl)-1-methylcyclohex-3-en-1-yl]methanol?
[6-(1,3-dithiolan-2-yl)-1-methylcyclohex-3-en-1-yl]methanol has a molecular weight of 230.40 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,3-dithiolan-2-yl)-1-methylcyclohex-3-en-1-yl]methanol is sourced from PubChem (CID 13047888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).