(3S)-3-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one

C12H9N3O5S — CID 975525

IUPAC(3S)-3-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one
SMILESO=C1OCC[C@@H]1Sc1nnc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C12H9N3O5S/c16-11-9(5-6-19-11)21-12-14-13-10(20-12)7-3-1-2-4-8(7)15(17)18/h1-4,9H,5-6H2/t9-/m0/s1
InChIKeyXBZMRYMSFGFRPT-VIFPVBQESA-N
MW307.29 g/mol
LogP2.05
Rot. Bonds4

About (3S)-3-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one

(3S)-3-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one (PubChem CID 975525) has the molecular formula C12H9N3O5S and a molecular weight of 307.29 g/mol. Its IUPAC name is (3S)-3-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one.

Molecular Properties

Compound Name(3S)-3-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one
PubChem CID975525
Molecular FormulaC12H9N3O5S
Molecular Weight307.29 g/mol
Exact Mass307.03
IUPAC Name(3S)-3-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one
SMILESO=C1OCC[C@@H]1Sc1nnc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C12H9N3O5S/c16-11-9(5-6-19-11)21-12-14-13-10(20-12)7-3-1-2-4-8(7)15(17)18/h1-4,9H,5-6H2/t9-/m0/s1
InChIKeyXBZMRYMSFGFRPT-VIFPVBQESA-N
XLogP2.05
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]oxolan-2-one
CID 4313904
(3S)-3-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one
CID 135840762
2-(2-nitrophenyl)-5-[(2-phenyl-1,3-dioxolan-2-yl)sulfanyl]-1,3,4-oxadiazole
CID 134065798
3-(1,3-benzoxazol-2-ylsulfanyl)oxolan-2-one
CID 2948558
(2R)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 9484184
(3R)-3-[[5-[(2-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one
CID 95228208
(3R)-3-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]oxolan-2-one
CID 1289611
3-[[5-(2-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 18870787
2-(2-chloroethyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole
CID 43513250
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 4208377
5-(2-nitrophenyl)-2,3-dihydropyran-6-one
CID 121219341
3-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one
CID 166434927

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one?
The IUPAC name of (3S)-3-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one (CID 975525) is (3S)-3-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one.
What is the SMILES notation for (3S)-3-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one?
The canonical SMILES for (3S)-3-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one is O=C1OCC[C@@H]1Sc1nnc(-c2ccccc2[N+](=O)[O-])o1.
What is the InChIKey of (3S)-3-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one?
The InChIKey is XBZMRYMSFGFRPT-VIFPVBQESA-N. The full InChI is InChI=1S/C12H9N3O5S/c16-11-9(5-6-19-11)21-12-14-13-10(20-12)7-3-1-2-4-8(7)15(17)18/h1-4,9H,5-6H2/t9-/m0/s1.
What are the key properties of (3S)-3-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one?
(3S)-3-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one has a molecular weight of 307.29 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one is sourced from PubChem (CID 975525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).