3-methylpyrrole-2-thione

C5H5NS — CID 54115246

IUPAC3-methylpyrrole-2-thione
SMILESCC1=CC=NC1=S
InChIInChI=1S/C5H5NS/c1-4-2-3-6-5(4)7/h2-3H,1H3
InChIKeyNJWWBHIFEAEXRZ-UHFFFAOYSA-N
MW111.17 g/mol
LogP1.34
Rot. Bonds

About 3-methylpyrrole-2-thione

3-methylpyrrole-2-thione (PubChem CID 54115246) has the molecular formula C5H5NS and a molecular weight of 111.17 g/mol. Its IUPAC name is 3-methylpyrrole-2-thione.

Molecular Properties

Compound Name3-methylpyrrole-2-thione
PubChem CID54115246
Molecular FormulaC5H5NS
Molecular Weight111.17 g/mol
Exact Mass111.01
IUPAC Name3-methylpyrrole-2-thione
SMILESCC1=CC=NC1=S
InChIInChI=1S/C5H5NS/c1-4-2-3-6-5(4)7/h2-3H,1H3
InChIKeyNJWWBHIFEAEXRZ-UHFFFAOYSA-N
XLogP1.34
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.17
LogP ≤ 51.34
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 3-methylpyrrole-2-thione?
The IUPAC name of 3-methylpyrrole-2-thione (CID 54115246) is 3-methylpyrrole-2-thione.
What is the SMILES notation for 3-methylpyrrole-2-thione?
The canonical SMILES for 3-methylpyrrole-2-thione is CC1=CC=NC1=S.
What is the InChIKey of 3-methylpyrrole-2-thione?
The InChIKey is NJWWBHIFEAEXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NS/c1-4-2-3-6-5(4)7/h2-3H,1H3.
What are the key properties of 3-methylpyrrole-2-thione?
3-methylpyrrole-2-thione has a molecular weight of 111.17 g/mol, XLogP of 1.34, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpyrrole-2-thione is sourced from PubChem (CID 54115246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).