1-tert-butyl-3H-pyrrole-2-thione

C8H13NS — CID 167375698

IUPAC1-tert-butyl-3H-pyrrole-2-thione
SMILESCC(C)(C)N1C=CCC1=S
InChIInChI=1S/C8H13NS/c1-8(2,3)9-6-4-5-7(9)10/h4,6H,5H2,1-3H3
InChIKeyBPZNIUBZMWPHOA-UHFFFAOYSA-N
MW155.27 g/mol
LogP2.33
Rot. Bonds

About 1-tert-butyl-3H-pyrrole-2-thione

1-tert-butyl-3H-pyrrole-2-thione (PubChem CID 167375698) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is 1-tert-butyl-3H-pyrrole-2-thione.

Molecular Properties

Compound Name1-tert-butyl-3H-pyrrole-2-thione
PubChem CID167375698
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name1-tert-butyl-3H-pyrrole-2-thione
SMILESCC(C)(C)N1C=CCC1=S
InChIInChI=1S/C8H13NS/c1-8(2,3)9-6-4-5-7(9)10/h4,6H,5H2,1-3H3
InChIKeyBPZNIUBZMWPHOA-UHFFFAOYSA-N
XLogP2.33
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3H-pyrrole-2-thione?
The IUPAC name of 1-tert-butyl-3H-pyrrole-2-thione (CID 167375698) is 1-tert-butyl-3H-pyrrole-2-thione.
What is the SMILES notation for 1-tert-butyl-3H-pyrrole-2-thione?
The canonical SMILES for 1-tert-butyl-3H-pyrrole-2-thione is CC(C)(C)N1C=CCC1=S.
What is the InChIKey of 1-tert-butyl-3H-pyrrole-2-thione?
The InChIKey is BPZNIUBZMWPHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NS/c1-8(2,3)9-6-4-5-7(9)10/h4,6H,5H2,1-3H3.
What are the key properties of 1-tert-butyl-3H-pyrrole-2-thione?
1-tert-butyl-3H-pyrrole-2-thione has a molecular weight of 155.27 g/mol, XLogP of 2.33, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3H-pyrrole-2-thione is sourced from PubChem (CID 167375698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).