3-methylpent-3-ene-2-sulfinate

C6H11O2S- — CID 57100255

IUPAC3-methylpent-3-ene-2-sulfinate
SMILESCC=C(C)C(C)S(=O)[O-]
InChIInChI=1S/C6H12O2S/c1-4-5(2)6(3)9(7)8/h4,6H,1-3H3,(H,7,8)/p-1
InChIKeyCINKKYQZWNHRCW-UHFFFAOYSA-M
MW147.22 g/mol
LogP1.22
Rot. Bonds2

About 3-methylpent-3-ene-2-sulfinate

3-methylpent-3-ene-2-sulfinate (PubChem CID 57100255) has the molecular formula C6H11O2S- and a molecular weight of 147.22 g/mol. Its IUPAC name is 3-methylpent-3-ene-2-sulfinate.

Molecular Properties

Compound Name3-methylpent-3-ene-2-sulfinate
PubChem CID57100255
Molecular FormulaC6H11O2S-
Molecular Weight147.22 g/mol
Exact Mass147.05
IUPAC Name3-methylpent-3-ene-2-sulfinate
SMILESCC=C(C)C(C)S(=O)[O-]
InChIInChI=1S/C6H12O2S/c1-4-5(2)6(3)9(7)8/h4,6H,1-3H3,(H,7,8)/p-1
InChIKeyCINKKYQZWNHRCW-UHFFFAOYSA-M
XLogP1.22
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.22
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methylpent-3-ene-2-sulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methylpent-3-ene-2-sulfinate?
The IUPAC name of 3-methylpent-3-ene-2-sulfinate (CID 57100255) is 3-methylpent-3-ene-2-sulfinate.
What is the SMILES notation for 3-methylpent-3-ene-2-sulfinate?
The canonical SMILES for 3-methylpent-3-ene-2-sulfinate is CC=C(C)C(C)S(=O)[O-].
What is the InChIKey of 3-methylpent-3-ene-2-sulfinate?
The InChIKey is CINKKYQZWNHRCW-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12O2S/c1-4-5(2)6(3)9(7)8/h4,6H,1-3H3,(H,7,8)/p-1.
What are the key properties of 3-methylpent-3-ene-2-sulfinate?
3-methylpent-3-ene-2-sulfinate has a molecular weight of 147.22 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpent-3-ene-2-sulfinate is sourced from PubChem (CID 57100255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).