2-methylbutyl methanesulfonate

C6H14O3S — CID 4155877

IUPAC2-methylbutyl methanesulfonate
SMILESCCC(C)COS(C)(=O)=O
InChIInChI=1S/C6H14O3S/c1-4-6(2)5-9-10(3,7)8/h6H,4-5H2,1-3H3
InChIKeyBANBAERELZGEAJ-UHFFFAOYSA-N
MW166.24 g/mol
LogP1.01
Rot. Bonds4

About 2-methylbutyl methanesulfonate

2-methylbutyl methanesulfonate (PubChem CID 4155877) has the molecular formula C6H14O3S and a molecular weight of 166.24 g/mol. Its IUPAC name is 2-methylbutyl methanesulfonate.

Molecular Properties

Compound Name2-methylbutyl methanesulfonate
PubChem CID4155877
Molecular FormulaC6H14O3S
Molecular Weight166.24 g/mol
Exact Mass166.07
IUPAC Name2-methylbutyl methanesulfonate
SMILESCCC(C)COS(C)(=O)=O
InChIInChI=1S/C6H14O3S/c1-4-6(2)5-9-10(3,7)8/h6H,4-5H2,1-3H3
InChIKeyBANBAERELZGEAJ-UHFFFAOYSA-N
XLogP1.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.24
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Butyl methanesulfonate
CID 15953
Isobutyl Methanesulfonate
CID 119240
3-Methylbutyl methanesulfonate
CID 21336698
Cyclopropylmethyl methanesulfonate
CID 135444
3-Methylbutan-2-yl methanesulfonate
CID 147156
(R)-2-Methylbutane-1,4-diyl dimethanesulfonate
CID 10858216
(2S)-2-Methylbutyl methanesulfonate
CID 15698189
4-(Methanesulfonyloxy)-2-methylbutyl methanesulfonate
CID 10355246
4-Methyl-1-pentyl methanesulfonate
CID 22736017
2-Ethylbutyl methanesulfonate
CID 58027660
[(2R)-2-methylbutyl] methanesulfonate
CID 87635202
2,2-Dimethylpropyl methanesulfonate
CID 146292

Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl methanesulfonate?
The IUPAC name of 2-methylbutyl methanesulfonate (CID 4155877) is 2-methylbutyl methanesulfonate.
What is the SMILES notation for 2-methylbutyl methanesulfonate?
The canonical SMILES for 2-methylbutyl methanesulfonate is CCC(C)COS(C)(=O)=O.
What is the InChIKey of 2-methylbutyl methanesulfonate?
The InChIKey is BANBAERELZGEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3S/c1-4-6(2)5-9-10(3,7)8/h6H,4-5H2,1-3H3.
What are the key properties of 2-methylbutyl methanesulfonate?
2-methylbutyl methanesulfonate has a molecular weight of 166.24 g/mol, XLogP of 1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl methanesulfonate is sourced from PubChem (CID 4155877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).