5-tert-butyl-1-[2-(2-hydroxyethylsulfanyl)ethyl]-2-methylpyrrole-3-carboxylic acid

C14H23NO3S — CID 2735670

IUPAC5-tert-butyl-1-[2-(2-hydroxyethylsulfanyl)ethyl]-2-methylpyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)cc(C(C)(C)C)n1CCSCCO
InChIInChI=1S/C14H23NO3S/c1-10-11(13(17)18)9-12(14(2,3)4)15(10)5-7-19-8-6-16/h9,16H,5-8H2,1-4H3,(H,17,18)
InChIKeyRENKOCMQKBQFEI-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.52
Rot. Bonds6

About 5-tert-butyl-1-[2-(2-hydroxyethylsulfanyl)ethyl]-2-methylpyrrole-3-carboxylic acid

5-tert-butyl-1-[2-(2-hydroxyethylsulfanyl)ethyl]-2-methylpyrrole-3-carboxylic acid (PubChem CID 2735670) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is 5-tert-butyl-1-[2-(2-hydroxyethylsulfanyl)ethyl]-2-methylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-1-[2-(2-hydroxyethylsulfanyl)ethyl]-2-methylpyrrole-3-carboxylic acid
PubChem CID2735670
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Name5-tert-butyl-1-[2-(2-hydroxyethylsulfanyl)ethyl]-2-methylpyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)cc(C(C)(C)C)n1CCSCCO
InChIInChI=1S/C14H23NO3S/c1-10-11(13(17)18)9-12(14(2,3)4)15(10)5-7-19-8-6-16/h9,16H,5-8H2,1-4H3,(H,17,18)
InChIKeyRENKOCMQKBQFEI-UHFFFAOYSA-N
XLogP2.52
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-[2-(2-hydroxyethylsulfanyl)ethyl]-2-methylpyrrole-3-carboxylic acid?
The IUPAC name of 5-tert-butyl-1-[2-(2-hydroxyethylsulfanyl)ethyl]-2-methylpyrrole-3-carboxylic acid (CID 2735670) is 5-tert-butyl-1-[2-(2-hydroxyethylsulfanyl)ethyl]-2-methylpyrrole-3-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-1-[2-(2-hydroxyethylsulfanyl)ethyl]-2-methylpyrrole-3-carboxylic acid?
The canonical SMILES for 5-tert-butyl-1-[2-(2-hydroxyethylsulfanyl)ethyl]-2-methylpyrrole-3-carboxylic acid is Cc1c(C(=O)O)cc(C(C)(C)C)n1CCSCCO.
What is the InChIKey of 5-tert-butyl-1-[2-(2-hydroxyethylsulfanyl)ethyl]-2-methylpyrrole-3-carboxylic acid?
The InChIKey is RENKOCMQKBQFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-10-11(13(17)18)9-12(14(2,3)4)15(10)5-7-19-8-6-16/h9,16H,5-8H2,1-4H3,(H,17,18).
What are the key properties of 5-tert-butyl-1-[2-(2-hydroxyethylsulfanyl)ethyl]-2-methylpyrrole-3-carboxylic acid?
5-tert-butyl-1-[2-(2-hydroxyethylsulfanyl)ethyl]-2-methylpyrrole-3-carboxylic acid has a molecular weight of 285.41 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-[2-(2-hydroxyethylsulfanyl)ethyl]-2-methylpyrrole-3-carboxylic acid is sourced from PubChem (CID 2735670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).