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

C6H9O4S- — CID 91234265

IUPAC(2-methyl-3-oxopent-4-enyl) sulfite
SMILESC=CC(=O)C(C)COS(=O)[O-]
InChIInChI=1S/C6H10O4S/c1-3-6(7)5(2)4-10-11(8)9/h3,5H,1,4H2,2H3,(H,8,9)/p-1
InChIKeyPJDMFRHBENVREO-UHFFFAOYSA-M
MW177.20 g/mol
LogP0.19
Rot. Bonds5

About (2-methyl-3-oxopent-4-enyl) sulfite

(2-methyl-3-oxopent-4-enyl) sulfite (PubChem CID 91234265) has the molecular formula C6H9O4S- and a molecular weight of 177.20 g/mol. Its IUPAC name is (2-methyl-3-oxopent-4-enyl) sulfite.

Molecular Properties

Compound Name(2-methyl-3-oxopent-4-enyl) sulfite
PubChem CID91234265
Molecular FormulaC6H9O4S-
Molecular Weight177.20 g/mol
Exact Mass177.02
IUPAC Name(2-methyl-3-oxopent-4-enyl) sulfite
SMILESC=CC(=O)C(C)COS(=O)[O-]
InChIInChI=1S/C6H10O4S/c1-3-6(7)5(2)4-10-11(8)9/h3,5H,1,4H2,2H3,(H,8,9)/p-1
InChIKeyPJDMFRHBENVREO-UHFFFAOYSA-M
XLogP0.19
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 ≤ 50.19
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'}

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-oxopent-4-enyl) sulfite?
The IUPAC name of (2-methyl-3-oxopent-4-enyl) sulfite (CID 91234265) is (2-methyl-3-oxopent-4-enyl) sulfite.
What is the SMILES notation for (2-methyl-3-oxopent-4-enyl) sulfite?
The canonical SMILES for (2-methyl-3-oxopent-4-enyl) sulfite is C=CC(=O)C(C)COS(=O)[O-].
What is the InChIKey of (2-methyl-3-oxopent-4-enyl) sulfite?
The InChIKey is PJDMFRHBENVREO-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O4S/c1-3-6(7)5(2)4-10-11(8)9/h3,5H,1,4H2,2H3,(H,8,9)/p-1.
What are the key properties of (2-methyl-3-oxopent-4-enyl) sulfite?
(2-methyl-3-oxopent-4-enyl) sulfite has a molecular weight of 177.20 g/mol, XLogP of 0.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-oxopent-4-enyl) sulfite is sourced from PubChem (CID 91234265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).