1-(3-methylsulfonylpropyl)-4-propan-2-ylcyclohexan-1-ol

C13H26O3S — CID 63192610

IUPAC1-(3-methylsulfonylpropyl)-4-propan-2-ylcyclohexan-1-ol
SMILESCC(C)C1CCC(O)(CCCS(C)(=O)=O)CC1
InChIInChI=1S/C13H26O3S/c1-11(2)12-5-8-13(14,9-6-12)7-4-10-17(3,15)16/h11-12,14H,4-10H2,1-3H3
InChIKeyIEPDZJIRECUBCF-UHFFFAOYSA-N
MW262.41 g/mol
LogP2.39
Rot. Bonds5

About 1-(3-methylsulfonylpropyl)-4-propan-2-ylcyclohexan-1-ol

1-(3-methylsulfonylpropyl)-4-propan-2-ylcyclohexan-1-ol (PubChem CID 63192610) has the molecular formula C13H26O3S and a molecular weight of 262.41 g/mol. Its IUPAC name is 1-(3-methylsulfonylpropyl)-4-propan-2-ylcyclohexan-1-ol.

Molecular Properties

Compound Name1-(3-methylsulfonylpropyl)-4-propan-2-ylcyclohexan-1-ol
PubChem CID63192610
Molecular FormulaC13H26O3S
Molecular Weight262.41 g/mol
Exact Mass262.16
IUPAC Name1-(3-methylsulfonylpropyl)-4-propan-2-ylcyclohexan-1-ol
SMILESCC(C)C1CCC(O)(CCCS(C)(=O)=O)CC1
InChIInChI=1S/C13H26O3S/c1-11(2)12-5-8-13(14,9-6-12)7-4-10-17(3,15)16/h11-12,14H,4-10H2,1-3H3
InChIKeyIEPDZJIRECUBCF-UHFFFAOYSA-N
XLogP2.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.41
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonylpropyl)-4-propan-2-ylcyclohexan-1-ol?
The IUPAC name of 1-(3-methylsulfonylpropyl)-4-propan-2-ylcyclohexan-1-ol (CID 63192610) is 1-(3-methylsulfonylpropyl)-4-propan-2-ylcyclohexan-1-ol.
What is the SMILES notation for 1-(3-methylsulfonylpropyl)-4-propan-2-ylcyclohexan-1-ol?
The canonical SMILES for 1-(3-methylsulfonylpropyl)-4-propan-2-ylcyclohexan-1-ol is CC(C)C1CCC(O)(CCCS(C)(=O)=O)CC1.
What is the InChIKey of 1-(3-methylsulfonylpropyl)-4-propan-2-ylcyclohexan-1-ol?
The InChIKey is IEPDZJIRECUBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3S/c1-11(2)12-5-8-13(14,9-6-12)7-4-10-17(3,15)16/h11-12,14H,4-10H2,1-3H3.
What are the key properties of 1-(3-methylsulfonylpropyl)-4-propan-2-ylcyclohexan-1-ol?
1-(3-methylsulfonylpropyl)-4-propan-2-ylcyclohexan-1-ol has a molecular weight of 262.41 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonylpropyl)-4-propan-2-ylcyclohexan-1-ol is sourced from PubChem (CID 63192610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).