[2-methyl-3-oxo-4-(1,3-thiazol-2-yl)butyl] methanesulfonate

C9H13NO4S2 — CID 123792142

IUPAC[2-methyl-3-oxo-4-(1,3-thiazol-2-yl)butyl] methanesulfonate
SMILESCC(COS(C)(=O)=O)C(=O)Cc1nccs1
InChIInChI=1S/C9H13NO4S2/c1-7(6-14-16(2,12)13)8(11)5-9-10-3-4-15-9/h3-4,7H,5-6H2,1-2H3
InChIKeyQVLFRTWAXCNRPW-UHFFFAOYSA-N
MW263.34 g/mol
LogP0.87
Rot. Bonds6

About [2-methyl-3-oxo-4-(1,3-thiazol-2-yl)butyl] methanesulfonate

[2-methyl-3-oxo-4-(1,3-thiazol-2-yl)butyl] methanesulfonate (PubChem CID 123792142) has the molecular formula C9H13NO4S2 and a molecular weight of 263.34 g/mol. Its IUPAC name is [2-methyl-3-oxo-4-(1,3-thiazol-2-yl)butyl] methanesulfonate.

Molecular Properties

Compound Name[2-methyl-3-oxo-4-(1,3-thiazol-2-yl)butyl] methanesulfonate
PubChem CID123792142
Molecular FormulaC9H13NO4S2
Molecular Weight263.34 g/mol
Exact Mass263.03
IUPAC Name[2-methyl-3-oxo-4-(1,3-thiazol-2-yl)butyl] methanesulfonate
SMILESCC(COS(C)(=O)=O)C(=O)Cc1nccs1
InChIInChI=1S/C9H13NO4S2/c1-7(6-14-16(2,12)13)8(11)5-9-10-3-4-15-9/h3-4,7H,5-6H2,1-2H3
InChIKeyQVLFRTWAXCNRPW-UHFFFAOYSA-N
XLogP0.87
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-methyl-3-oxo-4-(1,3-thiazol-2-yl)butyl] methanesulfonate 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 [2-methyl-3-oxo-4-(1,3-thiazol-2-yl)butyl] methanesulfonate?
The IUPAC name of [2-methyl-3-oxo-4-(1,3-thiazol-2-yl)butyl] methanesulfonate (CID 123792142) is [2-methyl-3-oxo-4-(1,3-thiazol-2-yl)butyl] methanesulfonate.
What is the SMILES notation for [2-methyl-3-oxo-4-(1,3-thiazol-2-yl)butyl] methanesulfonate?
The canonical SMILES for [2-methyl-3-oxo-4-(1,3-thiazol-2-yl)butyl] methanesulfonate is CC(COS(C)(=O)=O)C(=O)Cc1nccs1.
What is the InChIKey of [2-methyl-3-oxo-4-(1,3-thiazol-2-yl)butyl] methanesulfonate?
The InChIKey is QVLFRTWAXCNRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S2/c1-7(6-14-16(2,12)13)8(11)5-9-10-3-4-15-9/h3-4,7H,5-6H2,1-2H3.
What are the key properties of [2-methyl-3-oxo-4-(1,3-thiazol-2-yl)butyl] methanesulfonate?
[2-methyl-3-oxo-4-(1,3-thiazol-2-yl)butyl] methanesulfonate has a molecular weight of 263.34 g/mol, XLogP of 0.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-oxo-4-(1,3-thiazol-2-yl)butyl] methanesulfonate is sourced from PubChem (CID 123792142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).