4-methyl-1-methylsulfonylhexan-2-ol

C8H18O3S — CID 115601617

IUPAC4-methyl-1-methylsulfonylhexan-2-ol
SMILESCCC(C)CC(O)CS(C)(=O)=O
InChIInChI=1S/C8H18O3S/c1-4-7(2)5-8(9)6-12(3,10)11/h7-9H,4-6H2,1-3H3
InChIKeyVXCYQQKZWXWCDR-UHFFFAOYSA-N
MW194.30 g/mol
LogP0.83
Rot. Bonds5

About 4-methyl-1-methylsulfonylhexan-2-ol

4-methyl-1-methylsulfonylhexan-2-ol (PubChem CID 115601617) has the molecular formula C8H18O3S and a molecular weight of 194.30 g/mol. Its IUPAC name is 4-methyl-1-methylsulfonylhexan-2-ol.

Molecular Properties

Compound Name4-methyl-1-methylsulfonylhexan-2-ol
PubChem CID115601617
Molecular FormulaC8H18O3S
Molecular Weight194.30 g/mol
Exact Mass194.10
IUPAC Name4-methyl-1-methylsulfonylhexan-2-ol
SMILESCCC(C)CC(O)CS(C)(=O)=O
InChIInChI=1S/C8H18O3S/c1-4-7(2)5-8(9)6-12(3,10)11/h7-9H,4-6H2,1-3H3
InChIKeyVXCYQQKZWXWCDR-UHFFFAOYSA-N
XLogP0.83
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 115780121
3-methyltridecan-5-ol
CID 13025106
1-methylsulfonylhex-4-yn-2-ol
CID 115601028
1-(2-methylpropylamino)-3-methylsulfonylpropan-2-ol
CID 115476733
4-methylidene-1-methylsulfonylhexan-2-ol
CID 115650245
2-methyl-1-(2-methylbutylsulfonyl)butane
CID 57266964
5-methyl-1-methylsulfonylheptan-3-amine
CID 115848498
ethyl (5R)-3-hydroxy-5-methylheptanoate
CID 11679950
2-methyl-N-methylsulfonylbutane-1-sulfonamide
CID 158232370
carbonic acid;3-methylpentane-1,1-diol
CID 87689978
2-methylbutane-1-sulfonic acid;yttrium
CID 59092791
3-methyl-1-(3-methyl-1-sulfopentoxy)pentane-1-sulfonic acid
CID 87151605

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-methylsulfonylhexan-2-ol?
The IUPAC name of 4-methyl-1-methylsulfonylhexan-2-ol (CID 115601617) is 4-methyl-1-methylsulfonylhexan-2-ol.
What is the SMILES notation for 4-methyl-1-methylsulfonylhexan-2-ol?
The canonical SMILES for 4-methyl-1-methylsulfonylhexan-2-ol is CCC(C)CC(O)CS(C)(=O)=O.
What is the InChIKey of 4-methyl-1-methylsulfonylhexan-2-ol?
The InChIKey is VXCYQQKZWXWCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O3S/c1-4-7(2)5-8(9)6-12(3,10)11/h7-9H,4-6H2,1-3H3.
What are the key properties of 4-methyl-1-methylsulfonylhexan-2-ol?
4-methyl-1-methylsulfonylhexan-2-ol has a molecular weight of 194.30 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-methylsulfonylhexan-2-ol is sourced from PubChem (CID 115601617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).