4-(methylsulfonylmethyl)-1-prop-2-enylcyclohexan-1-ol

C11H20O3S — CID 123347905

IUPAC4-(methylsulfonylmethyl)-1-prop-2-enylcyclohexan-1-ol
SMILESC=CCC1(O)CCC(CS(C)(=O)=O)CC1
InChIInChI=1S/C11H20O3S/c1-3-6-11(12)7-4-10(5-8-11)9-15(2,13)14/h3,10,12H,1,4-9H2,2H3
InChIKeyKFXOLRSAAKSVAW-UHFFFAOYSA-N
MW232.34 g/mol
LogP1.53
Rot. Bonds4

About 4-(methylsulfonylmethyl)-1-prop-2-enylcyclohexan-1-ol

4-(methylsulfonylmethyl)-1-prop-2-enylcyclohexan-1-ol (PubChem CID 123347905) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is 4-(methylsulfonylmethyl)-1-prop-2-enylcyclohexan-1-ol.

Molecular Properties

Compound Name4-(methylsulfonylmethyl)-1-prop-2-enylcyclohexan-1-ol
PubChem CID123347905
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Name4-(methylsulfonylmethyl)-1-prop-2-enylcyclohexan-1-ol
SMILESC=CCC1(O)CCC(CS(C)(=O)=O)CC1
InChIInChI=1S/C11H20O3S/c1-3-6-11(12)7-4-10(5-8-11)9-15(2,13)14/h3,10,12H,1,4-9H2,2H3
InChIKeyKFXOLRSAAKSVAW-UHFFFAOYSA-N
XLogP1.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 51.53
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 4-(methylsulfonylmethyl)-1-prop-2-enylcyclohexan-1-ol?
The IUPAC name of 4-(methylsulfonylmethyl)-1-prop-2-enylcyclohexan-1-ol (CID 123347905) is 4-(methylsulfonylmethyl)-1-prop-2-enylcyclohexan-1-ol.
What is the SMILES notation for 4-(methylsulfonylmethyl)-1-prop-2-enylcyclohexan-1-ol?
The canonical SMILES for 4-(methylsulfonylmethyl)-1-prop-2-enylcyclohexan-1-ol is C=CCC1(O)CCC(CS(C)(=O)=O)CC1.
What is the InChIKey of 4-(methylsulfonylmethyl)-1-prop-2-enylcyclohexan-1-ol?
The InChIKey is KFXOLRSAAKSVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S/c1-3-6-11(12)7-4-10(5-8-11)9-15(2,13)14/h3,10,12H,1,4-9H2,2H3.
What are the key properties of 4-(methylsulfonylmethyl)-1-prop-2-enylcyclohexan-1-ol?
4-(methylsulfonylmethyl)-1-prop-2-enylcyclohexan-1-ol has a molecular weight of 232.34 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylsulfonylmethyl)-1-prop-2-enylcyclohexan-1-ol is sourced from PubChem (CID 123347905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).