2-methylpent-4-yne-1-sulfinate

C6H9O2S- — CID 90918848

IUPAC2-methylpent-4-yne-1-sulfinate
SMILESC#CCC(C)CS(=O)[O-]
InChIInChI=1S/C6H10O2S/c1-3-4-6(2)5-9(7)8/h1,6H,4-5H2,2H3,(H,7,8)/p-1
InChIKeyPICHJIQREPWSAH-UHFFFAOYSA-M
MW145.20 g/mol
LogP0.52
Rot. Bonds3

About 2-methylpent-4-yne-1-sulfinate

2-methylpent-4-yne-1-sulfinate (PubChem CID 90918848) has the molecular formula C6H9O2S- and a molecular weight of 145.20 g/mol. Its IUPAC name is 2-methylpent-4-yne-1-sulfinate.

Molecular Properties

Compound Name2-methylpent-4-yne-1-sulfinate
PubChem CID90918848
Molecular FormulaC6H9O2S-
Molecular Weight145.20 g/mol
Exact Mass145.03
IUPAC Name2-methylpent-4-yne-1-sulfinate
SMILESC#CCC(C)CS(=O)[O-]
InChIInChI=1S/C6H10O2S/c1-3-4-6(2)5-9(7)8/h1,6H,4-5H2,2H3,(H,7,8)/p-1
InChIKeyPICHJIQREPWSAH-UHFFFAOYSA-M
XLogP0.52
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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 2-methylpent-4-yne-1-sulfinate?
The IUPAC name of 2-methylpent-4-yne-1-sulfinate (CID 90918848) is 2-methylpent-4-yne-1-sulfinate.
What is the SMILES notation for 2-methylpent-4-yne-1-sulfinate?
The canonical SMILES for 2-methylpent-4-yne-1-sulfinate is C#CCC(C)CS(=O)[O-].
What is the InChIKey of 2-methylpent-4-yne-1-sulfinate?
The InChIKey is PICHJIQREPWSAH-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O2S/c1-3-4-6(2)5-9(7)8/h1,6H,4-5H2,2H3,(H,7,8)/p-1.
What are the key properties of 2-methylpent-4-yne-1-sulfinate?
2-methylpent-4-yne-1-sulfinate has a molecular weight of 145.20 g/mol, XLogP of 0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpent-4-yne-1-sulfinate is sourced from PubChem (CID 90918848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).