4-methylpentan-2-yl methanesulfinate

C7H16O2S — CID 134928848

IUPAC4-methylpentan-2-yl methanesulfinate
SMILESCC(C)CC(C)OS(C)=O
InChIInChI=1S/C7H16O2S/c1-6(2)5-7(3)9-10(4)8/h6-7H,5H2,1-4H3
InChIKeyZZIDMVJLXAWEHS-UHFFFAOYSA-N
MW164.27 g/mol
LogP1.73
Rot. Bonds4

About 4-methylpentan-2-yl methanesulfinate

4-methylpentan-2-yl methanesulfinate (PubChem CID 134928848) has the molecular formula C7H16O2S and a molecular weight of 164.27 g/mol. Its IUPAC name is 4-methylpentan-2-yl methanesulfinate.

Molecular Properties

Compound Name4-methylpentan-2-yl methanesulfinate
PubChem CID134928848
Molecular FormulaC7H16O2S
Molecular Weight164.27 g/mol
Exact Mass164.09
IUPAC Name4-methylpentan-2-yl methanesulfinate
SMILESCC(C)CC(C)OS(C)=O
InChIInChI=1S/C7H16O2S/c1-6(2)5-7(3)9-10(4)8/h6-7H,5H2,1-4H3
InChIKeyZZIDMVJLXAWEHS-UHFFFAOYSA-N
XLogP1.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.27
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Methyl-1-pentyl methanesulfonate
CID 22736017
2-Methyl-4-methylsulfanyloxypentane
CID 134928511
1-Isobutyl-3-methylbutyl methanesulfonate
CID 13605067
5-Methylhexan-2-yl methanesulfonate
CID 19856529
1-Cyclopropylpropyl methanesulfonate
CID 20554489
4,4-Dimethylpentan-2-yl methanesulfonate
CID 22272918
2-Methyl-1-pentyl methanesulfonate
CID 22486761
(2,4-Dimethyl-3-pentyl) methanesulfonate
CID 54447467
(R)-methanesulfonic acid 2-methyl-pentyl ester
CID 56839614
2,2,4-Trimethylpentan-3-yl methanesulfonate
CID 89439344
(4-Methyl-3-methylsulfonyloxypentan-2-yl) methanesulfonate
CID 89440116
4-Methylpentan-2-yl ethanesulfonate
CID 89440129

Frequently Asked Questions

What is the IUPAC name of 4-methylpentan-2-yl methanesulfinate?
The IUPAC name of 4-methylpentan-2-yl methanesulfinate (CID 134928848) is 4-methylpentan-2-yl methanesulfinate.
What is the SMILES notation for 4-methylpentan-2-yl methanesulfinate?
The canonical SMILES for 4-methylpentan-2-yl methanesulfinate is CC(C)CC(C)OS(C)=O.
What is the InChIKey of 4-methylpentan-2-yl methanesulfinate?
The InChIKey is ZZIDMVJLXAWEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O2S/c1-6(2)5-7(3)9-10(4)8/h6-7H,5H2,1-4H3.
What are the key properties of 4-methylpentan-2-yl methanesulfinate?
4-methylpentan-2-yl methanesulfinate has a molecular weight of 164.27 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentan-2-yl methanesulfinate is sourced from PubChem (CID 134928848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).