2-[2-(2-chlorophenyl)-5-methylpyrrol-1-yl]ethanethiol

C13H14ClNS — CID 3073870

IUPAC2-[2-(2-chlorophenyl)-5-methylpyrrol-1-yl]ethanethiol
SMILESCc1ccc(-c2ccccc2Cl)n1CCS
InChIInChI=1S/C13H14ClNS/c1-10-6-7-13(15(10)8-9-16)11-4-2-3-5-12(11)14/h2-7,16H,8-9H2,1H3
InChIKeyAUVVDCDMIWKAJF-UHFFFAOYSA-N
MW251.78 g/mol
LogP4.05
Rot. Bonds3

About 2-[2-(2-chlorophenyl)-5-methylpyrrol-1-yl]ethanethiol

2-[2-(2-chlorophenyl)-5-methylpyrrol-1-yl]ethanethiol (PubChem CID 3073870) has the molecular formula C13H14ClNS and a molecular weight of 251.78 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-5-methylpyrrol-1-yl]ethanethiol.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)-5-methylpyrrol-1-yl]ethanethiol
PubChem CID3073870
Molecular FormulaC13H14ClNS
Molecular Weight251.78 g/mol
Exact Mass251.05
IUPAC Name2-[2-(2-chlorophenyl)-5-methylpyrrol-1-yl]ethanethiol
SMILESCc1ccc(-c2ccccc2Cl)n1CCS
InChIInChI=1S/C13H14ClNS/c1-10-6-7-13(15(10)8-9-16)11-4-2-3-5-12(11)14/h2-7,16H,8-9H2,1H3
InChIKeyAUVVDCDMIWKAJF-UHFFFAOYSA-N
XLogP4.05
TPSA4.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.78
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)-5-methylpyrrol-1-yl]ethanethiol?
The IUPAC name of 2-[2-(2-chlorophenyl)-5-methylpyrrol-1-yl]ethanethiol (CID 3073870) is 2-[2-(2-chlorophenyl)-5-methylpyrrol-1-yl]ethanethiol.
What is the SMILES notation for 2-[2-(2-chlorophenyl)-5-methylpyrrol-1-yl]ethanethiol?
The canonical SMILES for 2-[2-(2-chlorophenyl)-5-methylpyrrol-1-yl]ethanethiol is Cc1ccc(-c2ccccc2Cl)n1CCS.
What is the InChIKey of 2-[2-(2-chlorophenyl)-5-methylpyrrol-1-yl]ethanethiol?
The InChIKey is AUVVDCDMIWKAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNS/c1-10-6-7-13(15(10)8-9-16)11-4-2-3-5-12(11)14/h2-7,16H,8-9H2,1H3.
What are the key properties of 2-[2-(2-chlorophenyl)-5-methylpyrrol-1-yl]ethanethiol?
2-[2-(2-chlorophenyl)-5-methylpyrrol-1-yl]ethanethiol has a molecular weight of 251.78 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)-5-methylpyrrol-1-yl]ethanethiol is sourced from PubChem (CID 3073870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).