3-methylpent-4-yne-2-sulfinate

C6H9O2S- — CID 91805080

IUPAC3-methylpent-4-yne-2-sulfinate
SMILESC#CC(C)C(C)S(=O)[O-]
InChIInChI=1S/C6H10O2S/c1-4-5(2)6(3)9(7)8/h1,5-6H,2-3H3,(H,7,8)/p-1
InChIKeyXBRBBOAJWPXOIM-UHFFFAOYSA-M
MW145.20 g/mol
LogP0.52
Rot. Bonds2

About 3-methylpent-4-yne-2-sulfinate

3-methylpent-4-yne-2-sulfinate (PubChem CID 91805080) has the molecular formula C6H9O2S- and a molecular weight of 145.20 g/mol. Its IUPAC name is 3-methylpent-4-yne-2-sulfinate.

Molecular Properties

Compound Name3-methylpent-4-yne-2-sulfinate
PubChem CID91805080
Molecular FormulaC6H9O2S-
Molecular Weight145.20 g/mol
Exact Mass145.03
IUPAC Name3-methylpent-4-yne-2-sulfinate
SMILESC#CC(C)C(C)S(=O)[O-]
InChIInChI=1S/C6H10O2S/c1-4-5(2)6(3)9(7)8/h1,5-6H,2-3H3,(H,7,8)/p-1
InChIKeyXBRBBOAJWPXOIM-UHFFFAOYSA-M
XLogP0.52
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.20
LogP ≤ 50.52
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-methylpent-4-yne-2-sulfinate?
The IUPAC name of 3-methylpent-4-yne-2-sulfinate (CID 91805080) is 3-methylpent-4-yne-2-sulfinate.
What is the SMILES notation for 3-methylpent-4-yne-2-sulfinate?
The canonical SMILES for 3-methylpent-4-yne-2-sulfinate is C#CC(C)C(C)S(=O)[O-].
What is the InChIKey of 3-methylpent-4-yne-2-sulfinate?
The InChIKey is XBRBBOAJWPXOIM-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O2S/c1-4-5(2)6(3)9(7)8/h1,5-6H,2-3H3,(H,7,8)/p-1.
What are the key properties of 3-methylpent-4-yne-2-sulfinate?
3-methylpent-4-yne-2-sulfinate has a molecular weight of 145.20 g/mol, XLogP of 0.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpent-4-yne-2-sulfinate is sourced from PubChem (CID 91805080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).