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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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).