2-(4,4-dimethylcyclohex-2-en-1-yl)-1,3-dithian-2-ol

C12H20OS2 — CID 577135

IUPAC2-(4,4-dimethylcyclohex-2-en-1-yl)-1,3-dithian-2-ol
SMILESCC1(C)C=CC(C2(O)SCCCS2)CC1
InChIInChI=1S/C12H20OS2/c1-11(2)6-4-10(5-7-11)12(13)14-8-3-9-15-12/h4,6,10,13H,3,5,7-9H2,1-2H3
InChIKeySFQRJJYEHCUNRF-UHFFFAOYSA-N
MW244.42 g/mol
LogP3.49
Rot. Bonds1

About 2-(4,4-dimethylcyclohex-2-en-1-yl)-1,3-dithian-2-ol

2-(4,4-dimethylcyclohex-2-en-1-yl)-1,3-dithian-2-ol (PubChem CID 577135) has the molecular formula C12H20OS2 and a molecular weight of 244.42 g/mol. Its IUPAC name is 2-(4,4-dimethylcyclohex-2-en-1-yl)-1,3-dithian-2-ol.

Molecular Properties

Compound Name2-(4,4-dimethylcyclohex-2-en-1-yl)-1,3-dithian-2-ol
PubChem CID577135
Molecular FormulaC12H20OS2
Molecular Weight244.42 g/mol
Exact Mass244.10
IUPAC Name2-(4,4-dimethylcyclohex-2-en-1-yl)-1,3-dithian-2-ol
SMILESCC1(C)C=CC(C2(O)SCCCS2)CC1
InChIInChI=1S/C12H20OS2/c1-11(2)6-4-10(5-7-11)12(13)14-8-3-9-15-12/h4,6,10,13H,3,5,7-9H2,1-2H3
InChIKeySFQRJJYEHCUNRF-UHFFFAOYSA-N
XLogP3.49
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.42
LogP ≤ 53.49
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 2-(4,4-dimethylcyclohex-2-en-1-yl)-1,3-dithian-2-ol?
The IUPAC name of 2-(4,4-dimethylcyclohex-2-en-1-yl)-1,3-dithian-2-ol (CID 577135) is 2-(4,4-dimethylcyclohex-2-en-1-yl)-1,3-dithian-2-ol.
What is the SMILES notation for 2-(4,4-dimethylcyclohex-2-en-1-yl)-1,3-dithian-2-ol?
The canonical SMILES for 2-(4,4-dimethylcyclohex-2-en-1-yl)-1,3-dithian-2-ol is CC1(C)C=CC(C2(O)SCCCS2)CC1.
What is the InChIKey of 2-(4,4-dimethylcyclohex-2-en-1-yl)-1,3-dithian-2-ol?
The InChIKey is SFQRJJYEHCUNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20OS2/c1-11(2)6-4-10(5-7-11)12(13)14-8-3-9-15-12/h4,6,10,13H,3,5,7-9H2,1-2H3.
What are the key properties of 2-(4,4-dimethylcyclohex-2-en-1-yl)-1,3-dithian-2-ol?
2-(4,4-dimethylcyclohex-2-en-1-yl)-1,3-dithian-2-ol has a molecular weight of 244.42 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylcyclohex-2-en-1-yl)-1,3-dithian-2-ol is sourced from PubChem (CID 577135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).