3-methyl-1-methylsulfonyloctan-3-ol

C10H22O3S — CID 80557919

IUPAC3-methyl-1-methylsulfonyloctan-3-ol
SMILESCCCCCC(C)(O)CCS(C)(=O)=O
InChIInChI=1S/C10H22O3S/c1-4-5-6-7-10(2,11)8-9-14(3,12)13/h11H,4-9H2,1-3H3
InChIKeyCYQCUHUVNROCPR-UHFFFAOYSA-N
MW222.35 g/mol
LogP1.75
Rot. Bonds7

About 3-methyl-1-methylsulfonyloctan-3-ol

3-methyl-1-methylsulfonyloctan-3-ol (PubChem CID 80557919) has the molecular formula C10H22O3S and a molecular weight of 222.35 g/mol. Its IUPAC name is 3-methyl-1-methylsulfonyloctan-3-ol.

Molecular Properties

Compound Name3-methyl-1-methylsulfonyloctan-3-ol
PubChem CID80557919
Molecular FormulaC10H22O3S
Molecular Weight222.35 g/mol
Exact Mass222.13
IUPAC Name3-methyl-1-methylsulfonyloctan-3-ol
SMILESCCCCCC(C)(O)CCS(C)(=O)=O
InChIInChI=1S/C10H22O3S/c1-4-5-6-7-10(2,11)8-9-14(3,12)13/h11H,4-9H2,1-3H3
InChIKeyCYQCUHUVNROCPR-UHFFFAOYSA-N
XLogP1.75
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

13-methylheptacosan-13-ol
CID 87343529
4,7-dimethylpentadecane-4,7-diol
CID 89335583
2,5-dimethyloctadecane-2,5-diol
CID 90439837
1-methoxy-3-methyl-6-methylsulfonylhexan-3-ol
CID 65146333
3-methyl-1-sulfanylnonan-3-ol
CID 142712851
7-hydroxy-7-methyldodecanoic acid
CID 21420590
1-methylsulfonylnonane
CID 19089493
2-methyl-2-[2-(2-methylheptan-2-ylsulfonyl)ethylsulfonyl]heptane
CID 25021309
6,10-dihydroxy-2,6,10-trimethylpentadecanoate
CID 59229283
2-hydroxyundecane-2-sulfonic acid
CID 24797633
azane;3-methylhenicosan-3-ol;hydrochloride
CID 173459542
4-hydroxy-4-methyltetradecan-2-one
CID 174972394

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-methylsulfonyloctan-3-ol?
The IUPAC name of 3-methyl-1-methylsulfonyloctan-3-ol (CID 80557919) is 3-methyl-1-methylsulfonyloctan-3-ol.
What is the SMILES notation for 3-methyl-1-methylsulfonyloctan-3-ol?
The canonical SMILES for 3-methyl-1-methylsulfonyloctan-3-ol is CCCCCC(C)(O)CCS(C)(=O)=O.
What is the InChIKey of 3-methyl-1-methylsulfonyloctan-3-ol?
The InChIKey is CYQCUHUVNROCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O3S/c1-4-5-6-7-10(2,11)8-9-14(3,12)13/h11H,4-9H2,1-3H3.
What are the key properties of 3-methyl-1-methylsulfonyloctan-3-ol?
3-methyl-1-methylsulfonyloctan-3-ol has a molecular weight of 222.35 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-methylsulfonyloctan-3-ol is sourced from PubChem (CID 80557919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).