1-methoxybutan-2-yl methanesulfinate

C6H14O3S — CID 123369525

IUPAC1-methoxybutan-2-yl methanesulfinate
SMILESCCC(COC)OS(C)=O
InChIInChI=1S/C6H14O3S/c1-4-6(5-8-2)9-10(3)7/h6H,4-5H2,1-3H3
InChIKeyJHDLNUGBFUKJGT-UHFFFAOYSA-N
MW166.24 g/mol
LogP0.72
Rot. Bonds5

About 1-methoxybutan-2-yl methanesulfinate

1-methoxybutan-2-yl methanesulfinate (PubChem CID 123369525) has the molecular formula C6H14O3S and a molecular weight of 166.24 g/mol. Its IUPAC name is 1-methoxybutan-2-yl methanesulfinate.

Molecular Properties

Compound Name1-methoxybutan-2-yl methanesulfinate
PubChem CID123369525
Molecular FormulaC6H14O3S
Molecular Weight166.24 g/mol
Exact Mass166.07
IUPAC Name1-methoxybutan-2-yl methanesulfinate
SMILESCCC(COC)OS(C)=O
InChIInChI=1S/C6H14O3S/c1-4-6(5-8-2)9-10(3)7/h6H,4-5H2,1-3H3
InChIKeyJHDLNUGBFUKJGT-UHFFFAOYSA-N
XLogP0.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.24
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,2-dimethoxybutane;1,2-dimethoxypropane
CID 91039470
pentan-3-yl sulfite
CID 57040863
3,4-bis(methoxymethyl)hexane
CID 142709823
1-methoxy-2-(methoxymethyl)butane
CID 23295181
methane;2-methoxybutan-1-ol;2-(methoxymethyl)butan-1-ol;1-methoxypropane
CID 157097791
3-methoxy-2-methylpropane-1-sulfinyl chloride
CID 165459514
1,2-dimethoxy-4-methylhexane
CID 123627097
methane;1-methoxy-2-methylbutane;3-methoxypentane
CID 160866312
3-methoxypentane;1-methoxypropane
CID 54391478
(2S)-1-methoxy-3-methylpentan-2-amine
CID 55263175
(2S,3S)-1-methoxy-3-methylpentan-2-amine
CID 28802418
1,2-dimethoxypentane
CID 22961171

Frequently Asked Questions

What is the IUPAC name of 1-methoxybutan-2-yl methanesulfinate?
The IUPAC name of 1-methoxybutan-2-yl methanesulfinate (CID 123369525) is 1-methoxybutan-2-yl methanesulfinate.
What is the SMILES notation for 1-methoxybutan-2-yl methanesulfinate?
The canonical SMILES for 1-methoxybutan-2-yl methanesulfinate is CCC(COC)OS(C)=O.
What is the InChIKey of 1-methoxybutan-2-yl methanesulfinate?
The InChIKey is JHDLNUGBFUKJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3S/c1-4-6(5-8-2)9-10(3)7/h6H,4-5H2,1-3H3.
What are the key properties of 1-methoxybutan-2-yl methanesulfinate?
1-methoxybutan-2-yl methanesulfinate has a molecular weight of 166.24 g/mol, XLogP of 0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxybutan-2-yl methanesulfinate is sourced from PubChem (CID 123369525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).