3-(2H-pyrrol-2-yl)butane-1-thiol

C8H13NS — CID 57323236

IUPAC3-(2H-pyrrol-2-yl)butane-1-thiol
SMILESCC(CCS)C1C=CC=N1
InChIInChI=1S/C8H13NS/c1-7(4-6-10)8-3-2-5-9-8/h2-3,5,7-8,10H,4,6H2,1H3
InChIKeyZZYMTBOVMPMJGQ-UHFFFAOYSA-N
MW155.27 g/mol
LogP1.95
Rot. Bonds3

About 3-(2H-pyrrol-2-yl)butane-1-thiol

3-(2H-pyrrol-2-yl)butane-1-thiol (PubChem CID 57323236) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is 3-(2H-pyrrol-2-yl)butane-1-thiol.

Molecular Properties

Compound Name3-(2H-pyrrol-2-yl)butane-1-thiol
PubChem CID57323236
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name3-(2H-pyrrol-2-yl)butane-1-thiol
SMILESCC(CCS)C1C=CC=N1
InChIInChI=1S/C8H13NS/c1-7(4-6-10)8-3-2-5-9-8/h2-3,5,7-8,10H,4,6H2,1H3
InChIKeyZZYMTBOVMPMJGQ-UHFFFAOYSA-N
XLogP1.95
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-pentan-3-yl-2H-pyrrole
CID 118654896
2-butan-2-yl-2H-pyrrole
CID 142235669

Frequently Asked Questions

What is the IUPAC name of 3-(2H-pyrrol-2-yl)butane-1-thiol?
The IUPAC name of 3-(2H-pyrrol-2-yl)butane-1-thiol (CID 57323236) is 3-(2H-pyrrol-2-yl)butane-1-thiol.
What is the SMILES notation for 3-(2H-pyrrol-2-yl)butane-1-thiol?
The canonical SMILES for 3-(2H-pyrrol-2-yl)butane-1-thiol is CC(CCS)C1C=CC=N1.
What is the InChIKey of 3-(2H-pyrrol-2-yl)butane-1-thiol?
The InChIKey is ZZYMTBOVMPMJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NS/c1-7(4-6-10)8-3-2-5-9-8/h2-3,5,7-8,10H,4,6H2,1H3.
What are the key properties of 3-(2H-pyrrol-2-yl)butane-1-thiol?
3-(2H-pyrrol-2-yl)butane-1-thiol has a molecular weight of 155.27 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2H-pyrrol-2-yl)butane-1-thiol is sourced from PubChem (CID 57323236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).