2-(2,5-dimethylpyrrol-1-yl)benzenethiol

C12H13NS — CID 2781107

IUPAC2-(2,5-dimethylpyrrol-1-yl)benzenethiol
SMILESCc1ccc(C)n1-c1ccccc1S
InChIInChI=1S/C12H13NS/c1-9-7-8-10(2)13(9)11-5-3-4-6-12(11)14/h3-8,14H,1-2H3
InChIKeyOGEOJIHNOVMYNM-UHFFFAOYSA-N
MW203.31 g/mol
LogP3.38
Rot. Bonds1

About 2-(2,5-dimethylpyrrol-1-yl)benzenethiol

2-(2,5-dimethylpyrrol-1-yl)benzenethiol (PubChem CID 2781107) has the molecular formula C12H13NS and a molecular weight of 203.31 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrol-1-yl)benzenethiol.

Molecular Properties

Compound Name2-(2,5-dimethylpyrrol-1-yl)benzenethiol
PubChem CID2781107
Molecular FormulaC12H13NS
Molecular Weight203.31 g/mol
Exact Mass203.08
IUPAC Name2-(2,5-dimethylpyrrol-1-yl)benzenethiol
SMILESCc1ccc(C)n1-c1ccccc1S
InChIInChI=1S/C12H13NS/c1-9-7-8-10(2)13(9)11-5-3-4-6-12(11)14/h3-8,14H,1-2H3
InChIKeyOGEOJIHNOVMYNM-UHFFFAOYSA-N
XLogP3.38
TPSA4.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)benzenethiol?
The IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)benzenethiol (CID 2781107) is 2-(2,5-dimethylpyrrol-1-yl)benzenethiol.
What is the SMILES notation for 2-(2,5-dimethylpyrrol-1-yl)benzenethiol?
The canonical SMILES for 2-(2,5-dimethylpyrrol-1-yl)benzenethiol is Cc1ccc(C)n1-c1ccccc1S.
What is the InChIKey of 2-(2,5-dimethylpyrrol-1-yl)benzenethiol?
The InChIKey is OGEOJIHNOVMYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NS/c1-9-7-8-10(2)13(9)11-5-3-4-6-12(11)14/h3-8,14H,1-2H3.
What are the key properties of 2-(2,5-dimethylpyrrol-1-yl)benzenethiol?
2-(2,5-dimethylpyrrol-1-yl)benzenethiol has a molecular weight of 203.31 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrrol-1-yl)benzenethiol is sourced from PubChem (CID 2781107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).