3-methoxy-3-methylbutane-1-sulfinic acid

C6H14O3S — CID 130538118

IUPAC3-methoxy-3-methylbutane-1-sulfinic acid
SMILESCOC(C)(C)CCS(=O)O
InChIInChI=1S/C6H14O3S/c1-6(2,9-3)4-5-10(7)8/h4-5H2,1-3H3,(H,7,8)
InChIKeyZJHJVDNVQIUHJS-UHFFFAOYSA-N
MW166.24 g/mol
LogP1.02
Rot. Bonds4

About 3-methoxy-3-methylbutane-1-sulfinic acid

3-methoxy-3-methylbutane-1-sulfinic acid (PubChem CID 130538118) has the molecular formula C6H14O3S and a molecular weight of 166.24 g/mol. Its IUPAC name is 3-methoxy-3-methylbutane-1-sulfinic acid.

Molecular Properties

Compound Name3-methoxy-3-methylbutane-1-sulfinic acid
PubChem CID130538118
Molecular FormulaC6H14O3S
Molecular Weight166.24 g/mol
Exact Mass166.07
IUPAC Name3-methoxy-3-methylbutane-1-sulfinic acid
SMILESCOC(C)(C)CCS(=O)O
InChIInChI=1S/C6H14O3S/c1-6(2,9-3)4-5-10(7)8/h4-5H2,1-3H3,(H,7,8)
InChIKeyZJHJVDNVQIUHJS-UHFFFAOYSA-N
XLogP1.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.24
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Methoxy-3-methylbutane-1-sulfonyl chloride
CID 86775253
Sodium 3-methoxy-3-methylbutane-1-sulfinate
CID 130538117
2-Methoxy-2-methylpropane-1-sulfonic acid
CID 22636946
2-[(2-Methylpropan-2-yl)oxy]ethanesulfonic acid
CID 88878033
1-[(2-Methylpropan-2-yl)oxy]ethanesulfonic acid
CID 89956520
2-(2-Methylbutan-2-yloxy)ethanesulfonic acid
CID 129061573
2-Hydroxy-2-methylpropane-1-sulfinic acid
CID 91284269
2-Methoxy-2-methylbutane-1-sulfonyl chloride
CID 105453268
(1-Methoxycyclobutyl)methanesulfinic acid
CID 115012981
3-Methoxy-3-methylbutane-2-sulfonyl chloride
CID 130488180
2-Methoxy-3-methylbutane-1-sulfinic acid
CID 165450251
2-[(2-Methylpropan-2-yl)oxy]ethanesulfinic acid
CID 165844716

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-methylbutane-1-sulfinic acid?
The IUPAC name of 3-methoxy-3-methylbutane-1-sulfinic acid (CID 130538118) is 3-methoxy-3-methylbutane-1-sulfinic acid.
What is the SMILES notation for 3-methoxy-3-methylbutane-1-sulfinic acid?
The canonical SMILES for 3-methoxy-3-methylbutane-1-sulfinic acid is COC(C)(C)CCS(=O)O.
What is the InChIKey of 3-methoxy-3-methylbutane-1-sulfinic acid?
The InChIKey is ZJHJVDNVQIUHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3S/c1-6(2,9-3)4-5-10(7)8/h4-5H2,1-3H3,(H,7,8).
What are the key properties of 3-methoxy-3-methylbutane-1-sulfinic acid?
3-methoxy-3-methylbutane-1-sulfinic acid has a molecular weight of 166.24 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-methylbutane-1-sulfinic acid is sourced from PubChem (CID 130538118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).