1-(3H-benzimidazol-5-yl)-4-sulfanylpyrrolidin-2-one

C11H11N3OS — CID 168709953

IUPAC1-(3H-benzimidazol-5-yl)-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1c1ccc2nc[nH]c2c1
InChIInChI=1S/C11H11N3OS/c15-11-4-8(16)5-14(11)7-1-2-9-10(3-7)13-6-12-9/h1-3,6,8,16H,4-5H2,(H,12,13)
InChIKeyWYFSSWZLHHEALY-UHFFFAOYSA-N
MW233.30 g/mol
LogP1.60
Rot. Bonds1

About 1-(3H-benzimidazol-5-yl)-4-sulfanylpyrrolidin-2-one

1-(3H-benzimidazol-5-yl)-4-sulfanylpyrrolidin-2-one (PubChem CID 168709953) has the molecular formula C11H11N3OS and a molecular weight of 233.30 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-4-sulfanylpyrrolidin-2-one
PubChem CID168709953
Molecular FormulaC11H11N3OS
Molecular Weight233.30 g/mol
Exact Mass233.06
IUPAC Name1-(3H-benzimidazol-5-yl)-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1c1ccc2nc[nH]c2c1
InChIInChI=1S/C11H11N3OS/c15-11-4-8(16)5-14(11)7-1-2-9-10(3-7)13-6-12-9/h1-3,6,8,16H,4-5H2,(H,12,13)
InChIKeyWYFSSWZLHHEALY-UHFFFAOYSA-N
XLogP1.60
TPSA48.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-4-sulfanylpyrrolidin-2-one (CID 168709953) is 1-(3H-benzimidazol-5-yl)-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-4-sulfanylpyrrolidin-2-one is O=C1CC(S)CN1c1ccc2nc[nH]c2c1.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-4-sulfanylpyrrolidin-2-one?
The InChIKey is WYFSSWZLHHEALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3OS/c15-11-4-8(16)5-14(11)7-1-2-9-10(3-7)13-6-12-9/h1-3,6,8,16H,4-5H2,(H,12,13).
What are the key properties of 1-(3H-benzimidazol-5-yl)-4-sulfanylpyrrolidin-2-one?
1-(3H-benzimidazol-5-yl)-4-sulfanylpyrrolidin-2-one has a molecular weight of 233.30 g/mol, XLogP of 1.60, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168709953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).