2,5-dimethyl-1-(thiolan-3-ylmethyl)pyrrole-3-carboxylic acid

C12H17NO2S — CID 107295139

IUPAC2,5-dimethyl-1-(thiolan-3-ylmethyl)pyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1CC1CCSC1
InChIInChI=1S/C12H17NO2S/c1-8-5-11(12(14)15)9(2)13(8)6-10-3-4-16-7-10/h5,10H,3-4,6-7H2,1-2H3,(H,14,15)
InChIKeyPHIPLOSMJMHIOC-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.56
Rot. Bonds3

About 2,5-dimethyl-1-(thiolan-3-ylmethyl)pyrrole-3-carboxylic acid

2,5-dimethyl-1-(thiolan-3-ylmethyl)pyrrole-3-carboxylic acid (PubChem CID 107295139) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 2,5-dimethyl-1-(thiolan-3-ylmethyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-1-(thiolan-3-ylmethyl)pyrrole-3-carboxylic acid
PubChem CID107295139
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name2,5-dimethyl-1-(thiolan-3-ylmethyl)pyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1CC1CCSC1
InChIInChI=1S/C12H17NO2S/c1-8-5-11(12(14)15)9(2)13(8)6-10-3-4-16-7-10/h5,10H,3-4,6-7H2,1-2H3,(H,14,15)
InChIKeyPHIPLOSMJMHIOC-UHFFFAOYSA-N
XLogP2.56
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,5-dimethyl-1-(thiolan-3-ylmethyl)pyrrole-3-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 2,5-dimethyl-1-(thiolan-3-ylmethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 2,5-dimethyl-1-(thiolan-3-ylmethyl)pyrrole-3-carboxylic acid (CID 107295139) is 2,5-dimethyl-1-(thiolan-3-ylmethyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-1-(thiolan-3-ylmethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-1-(thiolan-3-ylmethyl)pyrrole-3-carboxylic acid is Cc1cc(C(=O)O)c(C)n1CC1CCSC1.
What is the InChIKey of 2,5-dimethyl-1-(thiolan-3-ylmethyl)pyrrole-3-carboxylic acid?
The InChIKey is PHIPLOSMJMHIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-8-5-11(12(14)15)9(2)13(8)6-10-3-4-16-7-10/h5,10H,3-4,6-7H2,1-2H3,(H,14,15).
What are the key properties of 2,5-dimethyl-1-(thiolan-3-ylmethyl)pyrrole-3-carboxylic acid?
2,5-dimethyl-1-(thiolan-3-ylmethyl)pyrrole-3-carboxylic acid has a molecular weight of 239.34 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(thiolan-3-ylmethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 107295139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).