(5-methyl-4-oxohex-5-enyl) sulfite

C7H11O4S- — CID 57265548

IUPAC(5-methyl-4-oxohex-5-enyl) sulfite
SMILESC=C(C)C(=O)CCCOS(=O)[O-]
InChIInChI=1S/C7H12O4S/c1-6(2)7(8)4-3-5-11-12(9)10/h1,3-5H2,2H3,(H,9,10)/p-1
InChIKeyZNOOLXDSWWOFQH-UHFFFAOYSA-M
MW191.23 g/mol
LogP0.72
Rot. Bonds6

About (5-methyl-4-oxohex-5-enyl) sulfite

(5-methyl-4-oxohex-5-enyl) sulfite (PubChem CID 57265548) has the molecular formula C7H11O4S- and a molecular weight of 191.23 g/mol. Its IUPAC name is (5-methyl-4-oxohex-5-enyl) sulfite.

Molecular Properties

Compound Name(5-methyl-4-oxohex-5-enyl) sulfite
PubChem CID57265548
Molecular FormulaC7H11O4S-
Molecular Weight191.23 g/mol
Exact Mass191.04
IUPAC Name(5-methyl-4-oxohex-5-enyl) sulfite
SMILESC=C(C)C(=O)CCCOS(=O)[O-]
InChIInChI=1S/C7H12O4S/c1-6(2)7(8)4-3-5-11-12(9)10/h1,3-5H2,2H3,(H,9,10)/p-1
InChIKeyZNOOLXDSWWOFQH-UHFFFAOYSA-M
XLogP0.72
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5-methyl-4-oxohex-5-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 (5-methyl-4-oxohex-5-enyl) sulfite?
The IUPAC name of (5-methyl-4-oxohex-5-enyl) sulfite (CID 57265548) is (5-methyl-4-oxohex-5-enyl) sulfite.
What is the SMILES notation for (5-methyl-4-oxohex-5-enyl) sulfite?
The canonical SMILES for (5-methyl-4-oxohex-5-enyl) sulfite is C=C(C)C(=O)CCCOS(=O)[O-].
What is the InChIKey of (5-methyl-4-oxohex-5-enyl) sulfite?
The InChIKey is ZNOOLXDSWWOFQH-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12O4S/c1-6(2)7(8)4-3-5-11-12(9)10/h1,3-5H2,2H3,(H,9,10)/p-1.
What are the key properties of (5-methyl-4-oxohex-5-enyl) sulfite?
(5-methyl-4-oxohex-5-enyl) sulfite has a molecular weight of 191.23 g/mol, XLogP of 0.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-4-oxohex-5-enyl) sulfite is sourced from PubChem (CID 57265548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).