S-[5-[(3-nitrophenoxy)methyl]-1,3,4-oxadiazol-2-yl] 2-chloroethanethioate

C11H8ClN3O5S — CID 56968609

IUPACS-[5-[(3-nitrophenoxy)methyl]-1,3,4-oxadiazol-2-yl] 2-chloroethanethioate
SMILESO=C(CCl)Sc1nnc(COc2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C11H8ClN3O5S/c12-5-10(16)21-11-14-13-9(20-11)6-19-8-3-1-2-7(4-8)15(17)18/h1-4H,5-6H2
InChIKeyYZKYWTLNIVIHEG-UHFFFAOYSA-N
MW329.72 g/mol
LogP2.41
Rot. Bonds6

About S-[5-[(3-nitrophenoxy)methyl]-1,3,4-oxadiazol-2-yl] 2-chloroethanethioate

S-[5-[(3-nitrophenoxy)methyl]-1,3,4-oxadiazol-2-yl] 2-chloroethanethioate (PubChem CID 56968609) has the molecular formula C11H8ClN3O5S and a molecular weight of 329.72 g/mol. Its IUPAC name is S-[5-[(3-nitrophenoxy)methyl]-1,3,4-oxadiazol-2-yl] 2-chloroethanethioate.

Molecular Properties

Compound NameS-[5-[(3-nitrophenoxy)methyl]-1,3,4-oxadiazol-2-yl] 2-chloroethanethioate
PubChem CID56968609
Molecular FormulaC11H8ClN3O5S
Molecular Weight329.72 g/mol
Exact Mass328.99
IUPAC NameS-[5-[(3-nitrophenoxy)methyl]-1,3,4-oxadiazol-2-yl] 2-chloroethanethioate
SMILESO=C(CCl)Sc1nnc(COc2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C11H8ClN3O5S/c12-5-10(16)21-11-14-13-9(20-11)6-19-8-3-1-2-7(4-8)15(17)18/h1-4H,5-6H2
InChIKeyYZKYWTLNIVIHEG-UHFFFAOYSA-N
XLogP2.41
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.72
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(3-nitrophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 1265035
2-[(3-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole
CID 5123449
2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
CID 92644547
N-(2,6-dichloro-4-nitrophenyl)-2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 92644932
2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 92658703
5-nitro-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]benzaldehyde
CID 126388983
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl] (1E)-N-(4-nitroanilino)-2-(3-nitrophenyl)-2-oxoethanimidothioate
CID 45135609
N-(2-methyl-4-nitrophenyl)-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3138214
1-[(4-chlorophenyl)methoxy]-3-nitrobenzene
CID 54035695
2-[[5-[(3-methyl-4-nitrophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 53263629
bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
CID 173396711

Frequently Asked Questions

What is the IUPAC name of S-[5-[(3-nitrophenoxy)methyl]-1,3,4-oxadiazol-2-yl] 2-chloroethanethioate?
The IUPAC name of S-[5-[(3-nitrophenoxy)methyl]-1,3,4-oxadiazol-2-yl] 2-chloroethanethioate (CID 56968609) is S-[5-[(3-nitrophenoxy)methyl]-1,3,4-oxadiazol-2-yl] 2-chloroethanethioate.
What is the SMILES notation for S-[5-[(3-nitrophenoxy)methyl]-1,3,4-oxadiazol-2-yl] 2-chloroethanethioate?
The canonical SMILES for S-[5-[(3-nitrophenoxy)methyl]-1,3,4-oxadiazol-2-yl] 2-chloroethanethioate is O=C(CCl)Sc1nnc(COc2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of S-[5-[(3-nitrophenoxy)methyl]-1,3,4-oxadiazol-2-yl] 2-chloroethanethioate?
The InChIKey is YZKYWTLNIVIHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O5S/c12-5-10(16)21-11-14-13-9(20-11)6-19-8-3-1-2-7(4-8)15(17)18/h1-4H,5-6H2.
What are the key properties of S-[5-[(3-nitrophenoxy)methyl]-1,3,4-oxadiazol-2-yl] 2-chloroethanethioate?
S-[5-[(3-nitrophenoxy)methyl]-1,3,4-oxadiazol-2-yl] 2-chloroethanethioate has a molecular weight of 329.72 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-[(3-nitrophenoxy)methyl]-1,3,4-oxadiazol-2-yl] 2-chloroethanethioate is sourced from PubChem (CID 56968609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).