4-(2,5-dihydropyrrol-1-yl)benzenethiol

C10H11NS — CID 144690843

IUPAC4-(2,5-dihydropyrrol-1-yl)benzenethiol
SMILESSc1ccc(N2CC=CC2)cc1
InChIInChI=1S/C10H11NS/c12-10-5-3-9(4-6-10)11-7-1-2-8-11/h1-6,12H,7-8H2
InChIKeyXXZJGAYYHCTVCY-UHFFFAOYSA-N
MW177.27 g/mol
LogP2.35
Rot. Bonds1

About 4-(2,5-dihydropyrrol-1-yl)benzenethiol

4-(2,5-dihydropyrrol-1-yl)benzenethiol (PubChem CID 144690843) has the molecular formula C10H11NS and a molecular weight of 177.27 g/mol. Its IUPAC name is 4-(2,5-dihydropyrrol-1-yl)benzenethiol.

Molecular Properties

Compound Name4-(2,5-dihydropyrrol-1-yl)benzenethiol
PubChem CID144690843
Molecular FormulaC10H11NS
Molecular Weight177.27 g/mol
Exact Mass177.06
IUPAC Name4-(2,5-dihydropyrrol-1-yl)benzenethiol
SMILESSc1ccc(N2CC=CC2)cc1
InChIInChI=1S/C10H11NS/c12-10-5-3-9(4-6-10)11-7-1-2-8-11/h1-6,12H,7-8H2
InChIKeyXXZJGAYYHCTVCY-UHFFFAOYSA-N
XLogP2.35
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-cyclopropylpiperazin-1-yl)benzenethiol
CID 91011479
(1S)-1-[4-(2,5-dihydropyrrol-1-yl)phenyl]ethanol
CID 130617448
1-(4-sulfanylphenyl)pyrrolidine-2,5-dione
CID 132842992
5-(2,5-dihydropyrrol-1-yl)pyridin-2-amine
CID 65417066
4-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid
CID 114410061
3-[4-(2,5-dihydropyrrol-1-yl)phenyl]propanoic acid
CID 115341063
1-(6-bicyclo[3.1.0]hexa-1(6),2,4-trienyl)-2,5-dihydropyrrole
CID 174566462
3-(2,5-dihydropyrrol-1-yl)benzamide
CID 90286995
5-(2,5-dihydropyrrol-1-yl)pyridine-2-carbaldehyde
CID 165453204
5-[[4-(4-sulfanylphenyl)piperazin-1-yl]methyl]pyrrolidin-2-one
CID 171622133
bis(4-aminobenzenethiol);benzene
CID 159139687
1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene
CID 177496449

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dihydropyrrol-1-yl)benzenethiol?
The IUPAC name of 4-(2,5-dihydropyrrol-1-yl)benzenethiol (CID 144690843) is 4-(2,5-dihydropyrrol-1-yl)benzenethiol.
What is the SMILES notation for 4-(2,5-dihydropyrrol-1-yl)benzenethiol?
The canonical SMILES for 4-(2,5-dihydropyrrol-1-yl)benzenethiol is Sc1ccc(N2CC=CC2)cc1.
What is the InChIKey of 4-(2,5-dihydropyrrol-1-yl)benzenethiol?
The InChIKey is XXZJGAYYHCTVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NS/c12-10-5-3-9(4-6-10)11-7-1-2-8-11/h1-6,12H,7-8H2.
What are the key properties of 4-(2,5-dihydropyrrol-1-yl)benzenethiol?
4-(2,5-dihydropyrrol-1-yl)benzenethiol has a molecular weight of 177.27 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dihydropyrrol-1-yl)benzenethiol is sourced from PubChem (CID 144690843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).