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

C6H14O3S — CID 165450251

IUPAC2-methoxy-3-methylbutane-1-sulfinic acid
SMILESCOC(CS(=O)O)C(C)C
InChIInChI=1S/C6H14O3S/c1-5(2)6(9-3)4-10(7)8/h5-6H,4H2,1-3H3,(H,7,8)
InChIKeySHNGAPXFBNLTJT-UHFFFAOYSA-N
MW166.24 g/mol
LogP0.88
Rot. Bonds4

About 2-methoxy-3-methylbutane-1-sulfinic acid

2-methoxy-3-methylbutane-1-sulfinic acid (PubChem CID 165450251) has the molecular formula C6H14O3S and a molecular weight of 166.24 g/mol. Its IUPAC name is 2-methoxy-3-methylbutane-1-sulfinic acid.

Molecular Properties

Compound Name2-methoxy-3-methylbutane-1-sulfinic acid
PubChem CID165450251
Molecular FormulaC6H14O3S
Molecular Weight166.24 g/mol
Exact Mass166.07
IUPAC Name2-methoxy-3-methylbutane-1-sulfinic acid
SMILESCOC(CS(=O)O)C(C)C
InChIInChI=1S/C6H14O3S/c1-5(2)6(9-3)4-10(7)8/h5-6H,4H2,1-3H3,(H,7,8)
InChIKeySHNGAPXFBNLTJT-UHFFFAOYSA-N
XLogP0.88
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 ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-methylbutane-1-sulfinic acid?
The IUPAC name of 2-methoxy-3-methylbutane-1-sulfinic acid (CID 165450251) is 2-methoxy-3-methylbutane-1-sulfinic acid.
What is the SMILES notation for 2-methoxy-3-methylbutane-1-sulfinic acid?
The canonical SMILES for 2-methoxy-3-methylbutane-1-sulfinic acid is COC(CS(=O)O)C(C)C.
What is the InChIKey of 2-methoxy-3-methylbutane-1-sulfinic acid?
The InChIKey is SHNGAPXFBNLTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3S/c1-5(2)6(9-3)4-10(7)8/h5-6H,4H2,1-3H3,(H,7,8).
What are the key properties of 2-methoxy-3-methylbutane-1-sulfinic acid?
2-methoxy-3-methylbutane-1-sulfinic acid has a molecular weight of 166.24 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-methylbutane-1-sulfinic acid is sourced from PubChem (CID 165450251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).