[(1R,2S,5S)-2-oxo-2λ4-thiabicyclo[3.1.0]hexan-1-yl]-phenylmethanone

C12H12O2S — CID 139187670

IUPAC[(1R,2S,5S)-2-oxo-2λ4-thiabicyclo[3.1.0]hexan-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@@]12C[C@@H]1CC[S@@]2=O
InChIInChI=1S/C12H12O2S/c13-11(9-4-2-1-3-5-9)12-8-10(12)6-7-15(12)14/h1-5,10H,6-8H2/t10-,12+,15-/m0/s1
InChIKeyCRAWJPMZVFFSFQ-NVBFEUDRSA-N
MW220.29 g/mol
LogP1.78
Rot. Bonds2

About [(1R,2S,5S)-2-oxo-2λ4-thiabicyclo[3.1.0]hexan-1-yl]-phenylmethanone

[(1R,2S,5S)-2-oxo-2λ4-thiabicyclo[3.1.0]hexan-1-yl]-phenylmethanone (PubChem CID 139187670) has the molecular formula C12H12O2S and a molecular weight of 220.29 g/mol. Its IUPAC name is [(1R,2S,5S)-2-oxo-2λ4-thiabicyclo[3.1.0]hexan-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1R,2S,5S)-2-oxo-2λ4-thiabicyclo[3.1.0]hexan-1-yl]-phenylmethanone
PubChem CID139187670
Molecular FormulaC12H12O2S
Molecular Weight220.29 g/mol
Exact Mass220.06
IUPAC Name[(1R,2S,5S)-2-oxo-2λ4-thiabicyclo[3.1.0]hexan-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@@]12C[C@@H]1CC[S@@]2=O
InChIInChI=1S/C12H12O2S/c13-11(9-4-2-1-3-5-9)12-8-10(12)6-7-15(12)14/h1-5,10H,6-8H2/t10-,12+,15-/m0/s1
InChIKeyCRAWJPMZVFFSFQ-NVBFEUDRSA-N
XLogP1.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 132510708
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CID 18983537
7-azabicyclo[2.2.1]heptan-1-yl(phenyl)methanone
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phenyl-(2-phenylaziridin-2-yl)methanone
CID 141297159
1-bicyclo[2.2.1]hept-2-enyl(phenyl)methanone
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CID 10245377
(1,4-diaminocyclohexyl)-phenylmethanone
CID 141353402
1,2-diphenylethane-1,2-dione;iron
CID 70488368
phenyl-[(1S,2R,4S,5R)-2,3,4,5-tetrabenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]methanone
CID 22848822
1-(2-oxo-1-bicyclo[3.1.0]hexanyl)-4-phenylbutane-1,4-dione
CID 10060959
[(1S,2S,4R,7S,8R,9R)-9-benzoyl-5,11-diazatetracyclo[6.2.2.02,7.04,9]dodecan-2-yl]-phenylmethanone
CID 98044536

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S)-2-oxo-2λ4-thiabicyclo[3.1.0]hexan-1-yl]-phenylmethanone?
The IUPAC name of [(1R,2S,5S)-2-oxo-2λ4-thiabicyclo[3.1.0]hexan-1-yl]-phenylmethanone (CID 139187670) is [(1R,2S,5S)-2-oxo-2λ4-thiabicyclo[3.1.0]hexan-1-yl]-phenylmethanone.
What is the SMILES notation for [(1R,2S,5S)-2-oxo-2λ4-thiabicyclo[3.1.0]hexan-1-yl]-phenylmethanone?
The canonical SMILES for [(1R,2S,5S)-2-oxo-2λ4-thiabicyclo[3.1.0]hexan-1-yl]-phenylmethanone is O=C(c1ccccc1)[C@@]12C[C@@H]1CC[S@@]2=O.
What is the InChIKey of [(1R,2S,5S)-2-oxo-2λ4-thiabicyclo[3.1.0]hexan-1-yl]-phenylmethanone?
The InChIKey is CRAWJPMZVFFSFQ-NVBFEUDRSA-N. The full InChI is InChI=1S/C12H12O2S/c13-11(9-4-2-1-3-5-9)12-8-10(12)6-7-15(12)14/h1-5,10H,6-8H2/t10-,12+,15-/m0/s1.
What are the key properties of [(1R,2S,5S)-2-oxo-2λ4-thiabicyclo[3.1.0]hexan-1-yl]-phenylmethanone?
[(1R,2S,5S)-2-oxo-2λ4-thiabicyclo[3.1.0]hexan-1-yl]-phenylmethanone has a molecular weight of 220.29 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S)-2-oxo-2λ4-thiabicyclo[3.1.0]hexan-1-yl]-phenylmethanone is sourced from PubChem (CID 139187670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).