1-(cycloocten-1-yl)-2-methyl-2-methylsulfonylpropan-1-ol

C13H24O3S — CID 106657608

IUPAC1-(cycloocten-1-yl)-2-methyl-2-methylsulfonylpropan-1-ol
SMILESCC(C)(C(O)C1=CCCCCCC1)S(C)(=O)=O
InChIInChI=1S/C13H24O3S/c1-13(2,17(3,15)16)12(14)11-9-7-5-4-6-8-10-11/h9,12,14H,4-8,10H2,1-3H3
InChIKeyODFZQFNKZKJCAQ-UHFFFAOYSA-N
MW260.40 g/mol
LogP2.45
Rot. Bonds3

About 1-(cycloocten-1-yl)-2-methyl-2-methylsulfonylpropan-1-ol

1-(cycloocten-1-yl)-2-methyl-2-methylsulfonylpropan-1-ol (PubChem CID 106657608) has the molecular formula C13H24O3S and a molecular weight of 260.40 g/mol. Its IUPAC name is 1-(cycloocten-1-yl)-2-methyl-2-methylsulfonylpropan-1-ol.

Molecular Properties

Compound Name1-(cycloocten-1-yl)-2-methyl-2-methylsulfonylpropan-1-ol
PubChem CID106657608
Molecular FormulaC13H24O3S
Molecular Weight260.40 g/mol
Exact Mass260.14
IUPAC Name1-(cycloocten-1-yl)-2-methyl-2-methylsulfonylpropan-1-ol
SMILESCC(C)(C(O)C1=CCCCCCC1)S(C)(=O)=O
InChIInChI=1S/C13H24O3S/c1-13(2,17(3,15)16)12(14)11-9-7-5-4-6-8-10-11/h9,12,14H,4-8,10H2,1-3H3
InChIKeyODFZQFNKZKJCAQ-UHFFFAOYSA-N
XLogP2.45
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 52.45
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 1-(cycloocten-1-yl)-2-methyl-2-methylsulfonylpropan-1-ol?
The IUPAC name of 1-(cycloocten-1-yl)-2-methyl-2-methylsulfonylpropan-1-ol (CID 106657608) is 1-(cycloocten-1-yl)-2-methyl-2-methylsulfonylpropan-1-ol.
What is the SMILES notation for 1-(cycloocten-1-yl)-2-methyl-2-methylsulfonylpropan-1-ol?
The canonical SMILES for 1-(cycloocten-1-yl)-2-methyl-2-methylsulfonylpropan-1-ol is CC(C)(C(O)C1=CCCCCCC1)S(C)(=O)=O.
What is the InChIKey of 1-(cycloocten-1-yl)-2-methyl-2-methylsulfonylpropan-1-ol?
The InChIKey is ODFZQFNKZKJCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3S/c1-13(2,17(3,15)16)12(14)11-9-7-5-4-6-8-10-11/h9,12,14H,4-8,10H2,1-3H3.
What are the key properties of 1-(cycloocten-1-yl)-2-methyl-2-methylsulfonylpropan-1-ol?
1-(cycloocten-1-yl)-2-methyl-2-methylsulfonylpropan-1-ol has a molecular weight of 260.40 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cycloocten-1-yl)-2-methyl-2-methylsulfonylpropan-1-ol is sourced from PubChem (CID 106657608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).