(4-methyl-3-oxopent-4-enyl) sulfite

C6H9O4S- — CID 57025684

IUPAC(4-methyl-3-oxopent-4-enyl) sulfite
SMILESC=C(C)C(=O)CCOS(=O)[O-]
InChIInChI=1S/C6H10O4S/c1-5(2)6(7)3-4-10-11(8)9/h1,3-4H2,2H3,(H,8,9)/p-1
InChIKeyRKNPFMMOUVRALK-UHFFFAOYSA-M
MW177.20 g/mol
LogP0.33
Rot. Bonds5

About (4-methyl-3-oxopent-4-enyl) sulfite

(4-methyl-3-oxopent-4-enyl) sulfite (PubChem CID 57025684) has the molecular formula C6H9O4S- and a molecular weight of 177.20 g/mol. Its IUPAC name is (4-methyl-3-oxopent-4-enyl) sulfite.

Molecular Properties

Compound Name(4-methyl-3-oxopent-4-enyl) sulfite
PubChem CID57025684
Molecular FormulaC6H9O4S-
Molecular Weight177.20 g/mol
Exact Mass177.02
IUPAC Name(4-methyl-3-oxopent-4-enyl) sulfite
SMILESC=C(C)C(=O)CCOS(=O)[O-]
InChIInChI=1S/C6H10O4S/c1-5(2)6(7)3-4-10-11(8)9/h1,3-4H2,2H3,(H,8,9)/p-1
InChIKeyRKNPFMMOUVRALK-UHFFFAOYSA-M
XLogP0.33
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze (4-methyl-3-oxopent-4-enyl) sulfite 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 (4-methyl-3-oxopent-4-enyl) sulfite?
The IUPAC name of (4-methyl-3-oxopent-4-enyl) sulfite (CID 57025684) is (4-methyl-3-oxopent-4-enyl) sulfite.
What is the SMILES notation for (4-methyl-3-oxopent-4-enyl) sulfite?
The canonical SMILES for (4-methyl-3-oxopent-4-enyl) sulfite is C=C(C)C(=O)CCOS(=O)[O-].
What is the InChIKey of (4-methyl-3-oxopent-4-enyl) sulfite?
The InChIKey is RKNPFMMOUVRALK-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O4S/c1-5(2)6(7)3-4-10-11(8)9/h1,3-4H2,2H3,(H,8,9)/p-1.
What are the key properties of (4-methyl-3-oxopent-4-enyl) sulfite?
(4-methyl-3-oxopent-4-enyl) sulfite has a molecular weight of 177.20 g/mol, XLogP of 0.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-3-oxopent-4-enyl) sulfite is sourced from PubChem (CID 57025684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).