4-(3-methylbutylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid

C10H15NO2S2 — CID 107746403

IUPAC4-(3-methylbutylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid
SMILESCC(C)CCSCc1csc(C(=O)O)n1
InChIInChI=1S/C10H15NO2S2/c1-7(2)3-4-14-5-8-6-15-9(11-8)10(12)13/h6-7H,3-5H2,1-2H3,(H,12,13)
InChIKeyALJKMJSBHMPHNN-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.12
Rot. Bonds6

About 4-(3-methylbutylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid

4-(3-methylbutylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid (PubChem CID 107746403) has the molecular formula C10H15NO2S2 and a molecular weight of 245.37 g/mol. Its IUPAC name is 4-(3-methylbutylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-methylbutylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid
PubChem CID107746403
Molecular FormulaC10H15NO2S2
Molecular Weight245.37 g/mol
Exact Mass245.05
IUPAC Name4-(3-methylbutylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid
SMILESCC(C)CCSCc1csc(C(=O)O)n1
InChIInChI=1S/C10H15NO2S2/c1-7(2)3-4-14-5-8-6-15-9(11-8)10(12)13/h6-7H,3-5H2,1-2H3,(H,12,13)
InChIKeyALJKMJSBHMPHNN-UHFFFAOYSA-N
XLogP3.12
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(3-methylbutylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid 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-(3-methylbutylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-(3-methylbutylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid (CID 107746403) is 4-(3-methylbutylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-(3-methylbutylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-(3-methylbutylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid is CC(C)CCSCc1csc(C(=O)O)n1.
What is the InChIKey of 4-(3-methylbutylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid?
The InChIKey is ALJKMJSBHMPHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S2/c1-7(2)3-4-14-5-8-6-15-9(11-8)10(12)13/h6-7H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 4-(3-methylbutylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid?
4-(3-methylbutylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid has a molecular weight of 245.37 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 107746403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).