(4-pyrrol-1-ylphenyl)methanethiol

C11H11NS — CID 89093255

IUPAC(4-pyrrol-1-ylphenyl)methanethiol
SMILESSCc1ccc(-n2cccc2)cc1
InChIInChI=1S/C11H11NS/c13-9-10-3-5-11(6-4-10)12-7-1-2-8-12/h1-8,13H,9H2
InChIKeyYPCKIFGTMKBMNA-UHFFFAOYSA-N
MW189.28 g/mol
LogP2.91
Rot. Bonds2

About (4-pyrrol-1-ylphenyl)methanethiol

(4-pyrrol-1-ylphenyl)methanethiol (PubChem CID 89093255) has the molecular formula C11H11NS and a molecular weight of 189.28 g/mol. Its IUPAC name is (4-pyrrol-1-ylphenyl)methanethiol.

Molecular Properties

Compound Name(4-pyrrol-1-ylphenyl)methanethiol
PubChem CID89093255
Molecular FormulaC11H11NS
Molecular Weight189.28 g/mol
Exact Mass189.06
IUPAC Name(4-pyrrol-1-ylphenyl)methanethiol
SMILESSCc1ccc(-n2cccc2)cc1
InChIInChI=1S/C11H11NS/c13-9-10-3-5-11(6-4-10)12-7-1-2-8-12/h1-8,13H,9H2
InChIKeyYPCKIFGTMKBMNA-UHFFFAOYSA-N
XLogP2.91
TPSA4.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (4-pyrrol-1-ylphenyl)methanethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-pyrrol-1-ylphenyl)methanethiol?
The IUPAC name of (4-pyrrol-1-ylphenyl)methanethiol (CID 89093255) is (4-pyrrol-1-ylphenyl)methanethiol.
What is the SMILES notation for (4-pyrrol-1-ylphenyl)methanethiol?
The canonical SMILES for (4-pyrrol-1-ylphenyl)methanethiol is SCc1ccc(-n2cccc2)cc1.
What is the InChIKey of (4-pyrrol-1-ylphenyl)methanethiol?
The InChIKey is YPCKIFGTMKBMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NS/c13-9-10-3-5-11(6-4-10)12-7-1-2-8-12/h1-8,13H,9H2.
What are the key properties of (4-pyrrol-1-ylphenyl)methanethiol?
(4-pyrrol-1-ylphenyl)methanethiol has a molecular weight of 189.28 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrrol-1-ylphenyl)methanethiol is sourced from PubChem (CID 89093255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).