2-(3-methylsulfonylcyclohexyl)hex-5-en-2-ol

C13H24O3S — CID 104656168

IUPAC2-(3-methylsulfonylcyclohexyl)hex-5-en-2-ol
SMILESC=CCCC(C)(O)C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C13H24O3S/c1-4-5-9-13(2,14)11-7-6-8-12(10-11)17(3,15)16/h4,11-12,14H,1,5-10H2,2-3H3
InChIKeyJRRXFYTUGOJYAS-UHFFFAOYSA-N
MW260.40 g/mol
LogP2.31
Rot. Bonds5

About 2-(3-methylsulfonylcyclohexyl)hex-5-en-2-ol

2-(3-methylsulfonylcyclohexyl)hex-5-en-2-ol (PubChem CID 104656168) has the molecular formula C13H24O3S and a molecular weight of 260.40 g/mol. Its IUPAC name is 2-(3-methylsulfonylcyclohexyl)hex-5-en-2-ol.

Molecular Properties

Compound Name2-(3-methylsulfonylcyclohexyl)hex-5-en-2-ol
PubChem CID104656168
Molecular FormulaC13H24O3S
Molecular Weight260.40 g/mol
Exact Mass260.14
IUPAC Name2-(3-methylsulfonylcyclohexyl)hex-5-en-2-ol
SMILESC=CCCC(C)(O)C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C13H24O3S/c1-4-5-9-13(2,14)11-7-6-8-12(10-11)17(3,15)16/h4,11-12,14H,1,5-10H2,2-3H3
InChIKeyJRRXFYTUGOJYAS-UHFFFAOYSA-N
XLogP2.31
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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 2-(3-methylsulfonylcyclohexyl)hex-5-en-2-ol?
The IUPAC name of 2-(3-methylsulfonylcyclohexyl)hex-5-en-2-ol (CID 104656168) is 2-(3-methylsulfonylcyclohexyl)hex-5-en-2-ol.
What is the SMILES notation for 2-(3-methylsulfonylcyclohexyl)hex-5-en-2-ol?
The canonical SMILES for 2-(3-methylsulfonylcyclohexyl)hex-5-en-2-ol is C=CCCC(C)(O)C1CCCC(S(C)(=O)=O)C1.
What is the InChIKey of 2-(3-methylsulfonylcyclohexyl)hex-5-en-2-ol?
The InChIKey is JRRXFYTUGOJYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3S/c1-4-5-9-13(2,14)11-7-6-8-12(10-11)17(3,15)16/h4,11-12,14H,1,5-10H2,2-3H3.
What are the key properties of 2-(3-methylsulfonylcyclohexyl)hex-5-en-2-ol?
2-(3-methylsulfonylcyclohexyl)hex-5-en-2-ol has a molecular weight of 260.40 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfonylcyclohexyl)hex-5-en-2-ol is sourced from PubChem (CID 104656168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).