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

C11H18OS2 — CID 10609519

IUPAC1-(1,3-dithian-2-yl)-2-methylcyclohex-2-en-1-ol
SMILESCC1=CCCCC1(O)C1SCCCS1
InChIInChI=1S/C11H18OS2/c1-9-5-2-3-6-11(9,12)10-13-7-4-8-14-10/h5,10,12H,2-4,6-8H2,1H3
InChIKeyJVQYKNVLBZBFCE-UHFFFAOYSA-N
MW230.40 g/mol
LogP3.04
Rot. Bonds1

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

1-(1,3-dithian-2-yl)-2-methylcyclohex-2-en-1-ol (PubChem CID 10609519) has the molecular formula C11H18OS2 and a molecular weight of 230.40 g/mol. Its IUPAC name is 1-(1,3-dithian-2-yl)-2-methylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name1-(1,3-dithian-2-yl)-2-methylcyclohex-2-en-1-ol
PubChem CID10609519
Molecular FormulaC11H18OS2
Molecular Weight230.40 g/mol
Exact Mass230.08
IUPAC Name1-(1,3-dithian-2-yl)-2-methylcyclohex-2-en-1-ol
SMILESCC1=CCCCC1(O)C1SCCCS1
InChIInChI=1S/C11H18OS2/c1-9-5-2-3-6-11(9,12)10-13-7-4-8-14-10/h5,10,12H,2-4,6-8H2,1H3
InChIKeyJVQYKNVLBZBFCE-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 1-(1,3-dithian-2-yl)-2-methylcyclohex-2-en-1-ol?
The IUPAC name of 1-(1,3-dithian-2-yl)-2-methylcyclohex-2-en-1-ol (CID 10609519) is 1-(1,3-dithian-2-yl)-2-methylcyclohex-2-en-1-ol.
What is the SMILES notation for 1-(1,3-dithian-2-yl)-2-methylcyclohex-2-en-1-ol?
The canonical SMILES for 1-(1,3-dithian-2-yl)-2-methylcyclohex-2-en-1-ol is CC1=CCCCC1(O)C1SCCCS1.
What is the InChIKey of 1-(1,3-dithian-2-yl)-2-methylcyclohex-2-en-1-ol?
The InChIKey is JVQYKNVLBZBFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18OS2/c1-9-5-2-3-6-11(9,12)10-13-7-4-8-14-10/h5,10,12H,2-4,6-8H2,1H3.
What are the key properties of 1-(1,3-dithian-2-yl)-2-methylcyclohex-2-en-1-ol?
1-(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 1-(1,3-dithian-2-yl)-2-methylcyclohex-2-en-1-ol is sourced from PubChem (CID 10609519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).