3-(1H-imidazol-2-ylsulfanyl)cyclopent-2-en-1-one

C8H8N2OS — CID 107780519

IUPAC3-(1H-imidazol-2-ylsulfanyl)cyclopent-2-en-1-one
SMILESO=C1C=C(Sc2ncc[nH]2)CC1
InChIInChI=1S/C8H8N2OS/c11-6-1-2-7(5-6)12-8-9-3-4-10-8/h3-5H,1-2H2,(H,9,10)
InChIKeyUJTMBPBESNRPDT-UHFFFAOYSA-N
MW180.23 g/mol
LogP1.75
Rot. Bonds2

About 3-(1H-imidazol-2-ylsulfanyl)cyclopent-2-en-1-one

3-(1H-imidazol-2-ylsulfanyl)cyclopent-2-en-1-one (PubChem CID 107780519) has the molecular formula C8H8N2OS and a molecular weight of 180.23 g/mol. Its IUPAC name is 3-(1H-imidazol-2-ylsulfanyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-(1H-imidazol-2-ylsulfanyl)cyclopent-2-en-1-one
PubChem CID107780519
Molecular FormulaC8H8N2OS
Molecular Weight180.23 g/mol
Exact Mass180.04
IUPAC Name3-(1H-imidazol-2-ylsulfanyl)cyclopent-2-en-1-one
SMILESO=C1C=C(Sc2ncc[nH]2)CC1
InChIInChI=1S/C8H8N2OS/c11-6-1-2-7(5-6)12-8-9-3-4-10-8/h3-5H,1-2H2,(H,9,10)
InChIKeyUJTMBPBESNRPDT-UHFFFAOYSA-N
XLogP1.75
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-2-ylsulfanyl)cyclopent-2-en-1-one?
The IUPAC name of 3-(1H-imidazol-2-ylsulfanyl)cyclopent-2-en-1-one (CID 107780519) is 3-(1H-imidazol-2-ylsulfanyl)cyclopent-2-en-1-one.
What is the SMILES notation for 3-(1H-imidazol-2-ylsulfanyl)cyclopent-2-en-1-one?
The canonical SMILES for 3-(1H-imidazol-2-ylsulfanyl)cyclopent-2-en-1-one is O=C1C=C(Sc2ncc[nH]2)CC1.
What is the InChIKey of 3-(1H-imidazol-2-ylsulfanyl)cyclopent-2-en-1-one?
The InChIKey is UJTMBPBESNRPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2OS/c11-6-1-2-7(5-6)12-8-9-3-4-10-8/h3-5H,1-2H2,(H,9,10).
What are the key properties of 3-(1H-imidazol-2-ylsulfanyl)cyclopent-2-en-1-one?
3-(1H-imidazol-2-ylsulfanyl)cyclopent-2-en-1-one has a molecular weight of 180.23 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-2-ylsulfanyl)cyclopent-2-en-1-one is sourced from PubChem (CID 107780519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).