3-[(4-nitrophenyl)sulfanylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one

C12H12N2O4S — CID 152768725

IUPAC3-[(4-nitrophenyl)sulfanylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
SMILESO=C1CC2OC(CSc3ccc([N+](=O)[O-])cc3)CN12
InChIInChI=1S/C12H12N2O4S/c15-11-5-12-13(11)6-9(18-12)7-19-10-3-1-8(2-4-10)14(16)17/h1-4,9,12H,5-7H2
InChIKeyCBYPESDZAYPKEK-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.64
Rot. Bonds4

About 3-[(4-nitrophenyl)sulfanylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one

3-[(4-nitrophenyl)sulfanylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 152768725) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)sulfanylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name3-[(4-nitrophenyl)sulfanylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
PubChem CID152768725
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name3-[(4-nitrophenyl)sulfanylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
SMILESO=C1CC2OC(CSc3ccc([N+](=O)[O-])cc3)CN12
InChIInChI=1S/C12H12N2O4S/c15-11-5-12-13(11)6-9(18-12)7-19-10-3-1-8(2-4-10)14(16)17/h1-4,9,12H,5-7H2
InChIKeyCBYPESDZAYPKEK-UHFFFAOYSA-N
XLogP1.64
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(4-nitrophenyl)sulfonylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
CID 152768724
1-(cyclopropylmethylsulfanyl)-4-nitrobenzene
CID 68698105
ethane;3-[(4-nitrophenyl)sulfanylmethyl]oxetane
CID 156816993
2-(4-nitrophenyl)sulfanylacetate
CID 6949291
2-(4-nitrophenyl)sulfanylethane-1,1-diol
CID 71154077
3-[2-(4-nitrophenyl)sulfanylethyl]azetidine
CID 107391956
1-(4-nitrophenyl)sulfanylpyrrolidine
CID 23789831
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132314
4-methoxy-1-[(2R,4S,5S)-5-[(4-nitrophenyl)sulfanylmethyl]-4-phenylmethoxyoxolan-2-yl]pyrimidin-2-one
CID 11812697
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
(5R)-5-(hydroxymethyl)-3-(4-nitrophenyl)-1,3-oxazolidin-2-one
CID 58777713
trifluoro-[(4-nitrophenyl)sulfanylmethyl]boranuide
CID 63701574

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitrophenyl)sulfanylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of 3-[(4-nitrophenyl)sulfanylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one (CID 152768725) is 3-[(4-nitrophenyl)sulfanylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for 3-[(4-nitrophenyl)sulfanylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for 3-[(4-nitrophenyl)sulfanylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one is O=C1CC2OC(CSc3ccc([N+](=O)[O-])cc3)CN12.
What is the InChIKey of 3-[(4-nitrophenyl)sulfanylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is CBYPESDZAYPKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c15-11-5-12-13(11)6-9(18-12)7-19-10-3-1-8(2-4-10)14(16)17/h1-4,9,12H,5-7H2.
What are the key properties of 3-[(4-nitrophenyl)sulfanylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one?
3-[(4-nitrophenyl)sulfanylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 280.31 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitrophenyl)sulfanylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 152768725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).