sulfino 3-methylbutanoate

C5H10O4S — CID 91281138

IUPACsulfino 3-methylbutanoate
SMILESCC(C)CC(=O)OS(=O)O
InChIInChI=1S/C5H10O4S/c1-4(2)3-5(6)9-10(7)8/h4H,3H2,1-2H3,(H,7,8)
InChIKeyHTYWKLVZGJWFIG-UHFFFAOYSA-N
MW166.20 g/mol
LogP0.71
Rot. Bonds3

About sulfino 3-methylbutanoate

sulfino 3-methylbutanoate (PubChem CID 91281138) has the molecular formula C5H10O4S and a molecular weight of 166.20 g/mol. Its IUPAC name is sulfino 3-methylbutanoate.

Molecular Properties

Compound Namesulfino 3-methylbutanoate
PubChem CID91281138
Molecular FormulaC5H10O4S
Molecular Weight166.20 g/mol
Exact Mass166.03
IUPAC Namesulfino 3-methylbutanoate
SMILESCC(C)CC(=O)OS(=O)O
InChIInChI=1S/C5H10O4S/c1-4(2)3-5(6)9-10(7)8/h4H,3H2,1-2H3,(H,7,8)
InChIKeyHTYWKLVZGJWFIG-UHFFFAOYSA-N
XLogP0.71
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 sulfino 3-methylbutanoate?
The IUPAC name of sulfino 3-methylbutanoate (CID 91281138) is sulfino 3-methylbutanoate.
What is the SMILES notation for sulfino 3-methylbutanoate?
The canonical SMILES for sulfino 3-methylbutanoate is CC(C)CC(=O)OS(=O)O.
What is the InChIKey of sulfino 3-methylbutanoate?
The InChIKey is HTYWKLVZGJWFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O4S/c1-4(2)3-5(6)9-10(7)8/h4H,3H2,1-2H3,(H,7,8).
What are the key properties of sulfino 3-methylbutanoate?
sulfino 3-methylbutanoate has a molecular weight of 166.20 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sulfino 3-methylbutanoate is sourced from PubChem (CID 91281138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).