4-methylsulfanyl-1H-pyrrole-2-carboxylic acid

C6H7NO2S — CID 14684837

IUPAC4-methylsulfanyl-1H-pyrrole-2-carboxylic acid
SMILESCSc1c[nH]c(C(=O)O)c1
InChIInChI=1S/C6H7NO2S/c1-10-4-2-5(6(8)9)7-3-4/h2-3,7H,1H3,(H,8,9)
InChIKeyNNVWQLQMQPZPCS-UHFFFAOYSA-N
MW157.19 g/mol
LogP1.43
Rot. Bonds2

About 4-methylsulfanyl-1H-pyrrole-2-carboxylic acid

4-methylsulfanyl-1H-pyrrole-2-carboxylic acid (PubChem CID 14684837) has the molecular formula C6H7NO2S and a molecular weight of 157.19 g/mol. Its IUPAC name is 4-methylsulfanyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-methylsulfanyl-1H-pyrrole-2-carboxylic acid
PubChem CID14684837
Molecular FormulaC6H7NO2S
Molecular Weight157.19 g/mol
Exact Mass157.02
IUPAC Name4-methylsulfanyl-1H-pyrrole-2-carboxylic acid
SMILESCSc1c[nH]c(C(=O)O)c1
InChIInChI=1S/C6H7NO2S/c1-10-4-2-5(6(8)9)7-3-4/h2-3,7H,1H3,(H,8,9)
InChIKeyNNVWQLQMQPZPCS-UHFFFAOYSA-N
XLogP1.43
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-methylsulfanyl-1H-pyrrole-2-carboxylic acid (CID 14684837) is 4-methylsulfanyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-methylsulfanyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-methylsulfanyl-1H-pyrrole-2-carboxylic acid is CSc1c[nH]c(C(=O)O)c1.
What is the InChIKey of 4-methylsulfanyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is NNVWQLQMQPZPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2S/c1-10-4-2-5(6(8)9)7-3-4/h2-3,7H,1H3,(H,8,9).
What are the key properties of 4-methylsulfanyl-1H-pyrrole-2-carboxylic acid?
4-methylsulfanyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 157.19 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 14684837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).