3-methylbut-1-yne-1-sulfinate

C5H7O2S- — CID 91604791

IUPAC3-methylbut-1-yne-1-sulfinate
SMILESCC(C)C#CS(=O)[O-]
InChIInChI=1S/C5H8O2S/c1-5(2)3-4-8(6)7/h5H,1-2H3,(H,6,7)/p-1
InChIKeyADMSBCDRUXGINX-UHFFFAOYSA-M
MW131.18 g/mol
LogP0.48
Rot. Bonds

About 3-methylbut-1-yne-1-sulfinate

3-methylbut-1-yne-1-sulfinate (PubChem CID 91604791) has the molecular formula C5H7O2S- and a molecular weight of 131.18 g/mol. Its IUPAC name is 3-methylbut-1-yne-1-sulfinate.

Molecular Properties

Compound Name3-methylbut-1-yne-1-sulfinate
PubChem CID91604791
Molecular FormulaC5H7O2S-
Molecular Weight131.18 g/mol
Exact Mass131.02
IUPAC Name3-methylbut-1-yne-1-sulfinate
SMILESCC(C)C#CS(=O)[O-]
InChIInChI=1S/C5H8O2S/c1-5(2)3-4-8(6)7/h5H,1-2H3,(H,6,7)/p-1
InChIKeyADMSBCDRUXGINX-UHFFFAOYSA-M
XLogP0.48
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.18
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylbut-1-yne-1-sulfinate?
The IUPAC name of 3-methylbut-1-yne-1-sulfinate (CID 91604791) is 3-methylbut-1-yne-1-sulfinate.
What is the SMILES notation for 3-methylbut-1-yne-1-sulfinate?
The canonical SMILES for 3-methylbut-1-yne-1-sulfinate is CC(C)C#CS(=O)[O-].
What is the InChIKey of 3-methylbut-1-yne-1-sulfinate?
The InChIKey is ADMSBCDRUXGINX-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H8O2S/c1-5(2)3-4-8(6)7/h5H,1-2H3,(H,6,7)/p-1.
What are the key properties of 3-methylbut-1-yne-1-sulfinate?
3-methylbut-1-yne-1-sulfinate has a molecular weight of 131.18 g/mol, XLogP of 0.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-1-yne-1-sulfinate is sourced from PubChem (CID 91604791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).