4-chloro-1-(2-methylsulfanylethyl)pyrrole-2-carboxylic acid

C8H10ClNO2S — CID 114605520

IUPAC4-chloro-1-(2-methylsulfanylethyl)pyrrole-2-carboxylic acid
SMILESCSCCn1cc(Cl)cc1C(=O)O
InChIInChI=1S/C8H10ClNO2S/c1-13-3-2-10-5-6(9)4-7(10)8(11)12/h4-5H,2-3H2,1H3,(H,11,12)
InChIKeyDEHBPEJDTZUCDZ-UHFFFAOYSA-N
MW219.69 g/mol
LogP2.20
Rot. Bonds4

About 4-chloro-1-(2-methylsulfanylethyl)pyrrole-2-carboxylic acid

4-chloro-1-(2-methylsulfanylethyl)pyrrole-2-carboxylic acid (PubChem CID 114605520) has the molecular formula C8H10ClNO2S and a molecular weight of 219.69 g/mol. Its IUPAC name is 4-chloro-1-(2-methylsulfanylethyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-(2-methylsulfanylethyl)pyrrole-2-carboxylic acid
PubChem CID114605520
Molecular FormulaC8H10ClNO2S
Molecular Weight219.69 g/mol
Exact Mass219.01
IUPAC Name4-chloro-1-(2-methylsulfanylethyl)pyrrole-2-carboxylic acid
SMILESCSCCn1cc(Cl)cc1C(=O)O
InChIInChI=1S/C8H10ClNO2S/c1-13-3-2-10-5-6(9)4-7(10)8(11)12/h4-5H,2-3H2,1H3,(H,11,12)
InChIKeyDEHBPEJDTZUCDZ-UHFFFAOYSA-N
XLogP2.20
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.69
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-1-[3-(dimethylamino)propyl]pyrrole-2-carboxylic acid
CID 114603191
4-chloro-1-(3,3,3-trifluoropropyl)pyrrole-2-carboxylic acid
CID 114605321
4-chloro-1-[2-[ethyl(methyl)amino]ethyl]pyrrole-2-carboxylic acid
CID 114605104
4-chloro-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrrole-2-carboxylic acid
CID 114606965
4-chloro-1-(2,3-dimethylbutyl)pyrrole-2-carboxylic acid
CID 114605686
4-chloro-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylic acid
CID 114602972
4-chloro-1-(2-ethoxy-2-oxoethyl)pyrrole-2-carboxylic acid
CID 114604108
4-chloro-1-(3-pyrazol-1-ylpropyl)pyrrole-2-carboxylic acid
CID 114606546
4-chloro-1-(1,3-thiazol-4-ylmethyl)pyrrole-2-carboxylic acid
CID 114605462
4-chloro-1-[(3-fluorophenyl)methyl]pyrrole-2-carboxylic acid
CID 114603713
2-[[(4-chloro-1-propylpyrrole-2-carbonyl)amino]methyl]-3-methylbutanoic acid
CID 65220024
4-chloro-N-(2-hydroxypropyl)-1-propylpyrrole-2-carboxamide
CID 43639804

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2-methylsulfanylethyl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-chloro-1-(2-methylsulfanylethyl)pyrrole-2-carboxylic acid (CID 114605520) is 4-chloro-1-(2-methylsulfanylethyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-chloro-1-(2-methylsulfanylethyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-chloro-1-(2-methylsulfanylethyl)pyrrole-2-carboxylic acid is CSCCn1cc(Cl)cc1C(=O)O.
What is the InChIKey of 4-chloro-1-(2-methylsulfanylethyl)pyrrole-2-carboxylic acid?
The InChIKey is DEHBPEJDTZUCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO2S/c1-13-3-2-10-5-6(9)4-7(10)8(11)12/h4-5H,2-3H2,1H3,(H,11,12).
What are the key properties of 4-chloro-1-(2-methylsulfanylethyl)pyrrole-2-carboxylic acid?
4-chloro-1-(2-methylsulfanylethyl)pyrrole-2-carboxylic acid has a molecular weight of 219.69 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2-methylsulfanylethyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114605520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).