5,5-dimethyl-3-(2-propan-2-ylsulfonylethyl)cyclohex-2-en-1-ol

C13H24O3S — CID 106732475

IUPAC5,5-dimethyl-3-(2-propan-2-ylsulfonylethyl)cyclohex-2-en-1-ol
SMILESCC(C)S(=O)(=O)CCC1=CC(O)CC(C)(C)C1
InChIInChI=1S/C13H24O3S/c1-10(2)17(15,16)6-5-11-7-12(14)9-13(3,4)8-11/h7,10,12,14H,5-6,8-9H2,1-4H3
InChIKeyDWUURWKICKMUEB-UHFFFAOYSA-N
MW260.40 g/mol
LogP2.31
Rot. Bonds4

About 5,5-dimethyl-3-(2-propan-2-ylsulfonylethyl)cyclohex-2-en-1-ol

5,5-dimethyl-3-(2-propan-2-ylsulfonylethyl)cyclohex-2-en-1-ol (PubChem CID 106732475) has the molecular formula C13H24O3S and a molecular weight of 260.40 g/mol. Its IUPAC name is 5,5-dimethyl-3-(2-propan-2-ylsulfonylethyl)cyclohex-2-en-1-ol.

Molecular Properties

Compound Name5,5-dimethyl-3-(2-propan-2-ylsulfonylethyl)cyclohex-2-en-1-ol
PubChem CID106732475
Molecular FormulaC13H24O3S
Molecular Weight260.40 g/mol
Exact Mass260.14
IUPAC Name5,5-dimethyl-3-(2-propan-2-ylsulfonylethyl)cyclohex-2-en-1-ol
SMILESCC(C)S(=O)(=O)CCC1=CC(O)CC(C)(C)C1
InChIInChI=1S/C13H24O3S/c1-10(2)17(15,16)6-5-11-7-12(14)9-13(3,4)8-11/h7,10,12,14H,5-6,8-9H2,1-4H3
InChIKeyDWUURWKICKMUEB-UHFFFAOYSA-N
XLogP2.31
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 52.31
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 5,5-dimethyl-3-(2-propan-2-ylsulfonylethyl)cyclohex-2-en-1-ol?
The IUPAC name of 5,5-dimethyl-3-(2-propan-2-ylsulfonylethyl)cyclohex-2-en-1-ol (CID 106732475) is 5,5-dimethyl-3-(2-propan-2-ylsulfonylethyl)cyclohex-2-en-1-ol.
What is the SMILES notation for 5,5-dimethyl-3-(2-propan-2-ylsulfonylethyl)cyclohex-2-en-1-ol?
The canonical SMILES for 5,5-dimethyl-3-(2-propan-2-ylsulfonylethyl)cyclohex-2-en-1-ol is CC(C)S(=O)(=O)CCC1=CC(O)CC(C)(C)C1.
What is the InChIKey of 5,5-dimethyl-3-(2-propan-2-ylsulfonylethyl)cyclohex-2-en-1-ol?
The InChIKey is DWUURWKICKMUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3S/c1-10(2)17(15,16)6-5-11-7-12(14)9-13(3,4)8-11/h7,10,12,14H,5-6,8-9H2,1-4H3.
What are the key properties of 5,5-dimethyl-3-(2-propan-2-ylsulfonylethyl)cyclohex-2-en-1-ol?
5,5-dimethyl-3-(2-propan-2-ylsulfonylethyl)cyclohex-2-en-1-ol has a molecular weight of 260.40 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(2-propan-2-ylsulfonylethyl)cyclohex-2-en-1-ol is sourced from PubChem (CID 106732475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).