2-phenyl-3-sulfanylcycloprop-2-en-1-one

C9H6OS — CID 12695478

IUPAC2-phenyl-3-sulfanylcycloprop-2-en-1-one
SMILESO=c1c(S)c1-c1ccccc1
InChIInChI=1S/C9H6OS/c10-8-7(9(8)11)6-4-2-1-3-5-6/h1-5,11H
InChIKeyAJKVKQHWGMQHLS-UHFFFAOYSA-N
MW162.21 g/mol
LogP1.88
Rot. Bonds1

About 2-phenyl-3-sulfanylcycloprop-2-en-1-one

2-phenyl-3-sulfanylcycloprop-2-en-1-one (PubChem CID 12695478) has the molecular formula C9H6OS and a molecular weight of 162.21 g/mol. Its IUPAC name is 2-phenyl-3-sulfanylcycloprop-2-en-1-one.

Molecular Properties

Compound Name2-phenyl-3-sulfanylcycloprop-2-en-1-one
PubChem CID12695478
Molecular FormulaC9H6OS
Molecular Weight162.21 g/mol
Exact Mass162.01
IUPAC Name2-phenyl-3-sulfanylcycloprop-2-en-1-one
SMILESO=c1c(S)c1-c1ccccc1
InChIInChI=1S/C9H6OS/c10-8-7(9(8)11)6-4-2-1-3-5-6/h1-5,11H
InChIKeyAJKVKQHWGMQHLS-UHFFFAOYSA-N
XLogP1.88
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 51.88
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

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1,2,7,8-tetraphenylindeno[5,6-f]indene-3,6-dione
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tris(2,3,4,5,6-pentakis-phenylphenyl)alumane
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benzene;tris(1,1'-biphenyl)
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24-phenylhexacyclo[19.2.1.03,8.09,23.013,22.014,19]tetracosa-1(24),3,5,7,9(23),10,12,14,16,18,21-undecaene-2,20-dione
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2-phenyl-3-sulfanylphenol
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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-sulfanylcycloprop-2-en-1-one?
The IUPAC name of 2-phenyl-3-sulfanylcycloprop-2-en-1-one (CID 12695478) is 2-phenyl-3-sulfanylcycloprop-2-en-1-one.
What is the SMILES notation for 2-phenyl-3-sulfanylcycloprop-2-en-1-one?
The canonical SMILES for 2-phenyl-3-sulfanylcycloprop-2-en-1-one is O=c1c(S)c1-c1ccccc1.
What is the InChIKey of 2-phenyl-3-sulfanylcycloprop-2-en-1-one?
The InChIKey is AJKVKQHWGMQHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6OS/c10-8-7(9(8)11)6-4-2-1-3-5-6/h1-5,11H.
What are the key properties of 2-phenyl-3-sulfanylcycloprop-2-en-1-one?
2-phenyl-3-sulfanylcycloprop-2-en-1-one has a molecular weight of 162.21 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-sulfanylcycloprop-2-en-1-one is sourced from PubChem (CID 12695478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).