4-methylsulfonyl-1-prop-2-enylcyclohexan-1-ol

C20H36O6S2 — CID 158001531

IUPAC4-methylsulfonyl-1-prop-2-enylcyclohexan-1-ol
SMILESC=CCC1(O)CCC(S(C)(=O)=O)CC1.C=CCC1(O)CCC(S(C)(=O)=O)CC1
InChIInChI=1S/2C10H18O3S/c2*1-3-6-10(11)7-4-9(5-8-10)14(2,12)13/h2*3,9,11H,1,4-8H2,2H3
InChIKeyFDUHZCUAMGREPC-UHFFFAOYSA-N
MW436.64 g/mol
LogP2.56
Rot. Bonds6

About 4-methylsulfonyl-1-prop-2-enylcyclohexan-1-ol

4-methylsulfonyl-1-prop-2-enylcyclohexan-1-ol (PubChem CID 158001531) has the molecular formula C20H36O6S2 and a molecular weight of 436.64 g/mol. Its IUPAC name is 4-methylsulfonyl-1-prop-2-enylcyclohexan-1-ol.

Molecular Properties

Compound Name4-methylsulfonyl-1-prop-2-enylcyclohexan-1-ol
PubChem CID158001531
Molecular FormulaC20H36O6S2
Molecular Weight436.64 g/mol
Exact Mass436.20
IUPAC Name4-methylsulfonyl-1-prop-2-enylcyclohexan-1-ol
SMILESC=CCC1(O)CCC(S(C)(=O)=O)CC1.C=CCC1(O)CCC(S(C)(=O)=O)CC1
InChIInChI=1S/2C10H18O3S/c2*1-3-6-10(11)7-4-9(5-8-10)14(2,12)13/h2*3,9,11H,1,4-8H2,2H3
InChIKeyFDUHZCUAMGREPC-UHFFFAOYSA-N
XLogP2.56
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.64
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-methylsulfonyl-1-prop-2-enylcyclohexan-1-ol
CID 118435755
1-(aminomethyl)-4-methylsulfonylcyclohexan-1-ol;hydrochloride
CID 146279083
1,4-bis(prop-2-enyl)cyclohexane-1,4-diol
CID 15275260
3-methyl-1-prop-2-enylcyclopentan-1-ol
CID 10034708
1-prop-2-enylcyclooctan-1-ol
CID 12640793
1-prop-2-enylcyclododecan-1-ol
CID 11770111
1-prop-2-enylcyclodecan-1-ol
CID 102287484
(1R,5R)-8-methyl-3-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-ol
CID 7223736
4,4-difluoro-1-prop-2-enylcyclohexan-1-ol
CID 122552753
[(3S)-1-(hydroxymethyl)-3-methylsulfonylcyclopentyl]methanol
CID 99997590
4-methylsulfonyl-1,1-di(propan-2-yl)cyclohexane
CID 176767659
(1S,2S,4S)-1-(aminomethyl)-4-methylsulfonylcyclohexane-1,2-diol
CID 155797851

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-1-prop-2-enylcyclohexan-1-ol?
The IUPAC name of 4-methylsulfonyl-1-prop-2-enylcyclohexan-1-ol (CID 158001531) is 4-methylsulfonyl-1-prop-2-enylcyclohexan-1-ol.
What is the SMILES notation for 4-methylsulfonyl-1-prop-2-enylcyclohexan-1-ol?
The canonical SMILES for 4-methylsulfonyl-1-prop-2-enylcyclohexan-1-ol is C=CCC1(O)CCC(S(C)(=O)=O)CC1.C=CCC1(O)CCC(S(C)(=O)=O)CC1.
What is the InChIKey of 4-methylsulfonyl-1-prop-2-enylcyclohexan-1-ol?
The InChIKey is FDUHZCUAMGREPC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H18O3S/c2*1-3-6-10(11)7-4-9(5-8-10)14(2,12)13/h2*3,9,11H,1,4-8H2,2H3.
What are the key properties of 4-methylsulfonyl-1-prop-2-enylcyclohexan-1-ol?
4-methylsulfonyl-1-prop-2-enylcyclohexan-1-ol has a molecular weight of 436.64 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-1-prop-2-enylcyclohexan-1-ol is sourced from PubChem (CID 158001531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).