3-methylbutane-1-sulfinate

C5H11O2S- — CID 18467553

IUPAC3-methylbutane-1-sulfinate
SMILESCC(C)CCS(=O)[O-]
InChIInChI=1S/C5H12O2S/c1-5(2)3-4-8(6)7/h5H,3-4H2,1-2H3,(H,6,7)/p-1
InChIKeyVMOJXADNUCNCRK-UHFFFAOYSA-M
MW135.21 g/mol
LogP0.91
Rot. Bonds3

About 3-methylbutane-1-sulfinate

3-methylbutane-1-sulfinate (PubChem CID 18467553) has the molecular formula C5H11O2S- and a molecular weight of 135.21 g/mol. Its IUPAC name is 3-methylbutane-1-sulfinate.

Molecular Properties

Compound Name3-methylbutane-1-sulfinate
PubChem CID18467553
Molecular FormulaC5H11O2S-
Molecular Weight135.21 g/mol
Exact Mass135.05
IUPAC Name3-methylbutane-1-sulfinate
SMILESCC(C)CCS(=O)[O-]
InChIInChI=1S/C5H12O2S/c1-5(2)3-4-8(6)7/h5H,3-4H2,1-2H3,(H,6,7)/p-1
InChIKeyVMOJXADNUCNCRK-UHFFFAOYSA-M
XLogP0.91
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 50.91
H-Bond Donors ≤ 50
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 3-methylbutane-1-sulfinate?
The IUPAC name of 3-methylbutane-1-sulfinate (CID 18467553) is 3-methylbutane-1-sulfinate.
What is the SMILES notation for 3-methylbutane-1-sulfinate?
The canonical SMILES for 3-methylbutane-1-sulfinate is CC(C)CCS(=O)[O-].
What is the InChIKey of 3-methylbutane-1-sulfinate?
The InChIKey is VMOJXADNUCNCRK-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H12O2S/c1-5(2)3-4-8(6)7/h5H,3-4H2,1-2H3,(H,6,7)/p-1.
What are the key properties of 3-methylbutane-1-sulfinate?
3-methylbutane-1-sulfinate has a molecular weight of 135.21 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutane-1-sulfinate is sourced from PubChem (CID 18467553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).