2-[(4-ethyl-2-nitrophenoxy)methyl]-5-methylsulfanyl-1,3,4-thiadiazole

C12H13N3O3S2 — CID 56791153

IUPAC2-[(4-ethyl-2-nitrophenoxy)methyl]-5-methylsulfanyl-1,3,4-thiadiazole
SMILESCCc1ccc(OCc2nnc(SC)s2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O3S2/c1-3-8-4-5-10(9(6-8)15(16)17)18-7-11-13-14-12(19-2)20-11/h4-6H,3,7H2,1-2H3
InChIKeyFLGYPAAWKRQTCE-UHFFFAOYSA-N
MW311.39 g/mol
LogP3.31
Rot. Bonds6

About 2-[(4-ethyl-2-nitrophenoxy)methyl]-5-methylsulfanyl-1,3,4-thiadiazole

2-[(4-ethyl-2-nitrophenoxy)methyl]-5-methylsulfanyl-1,3,4-thiadiazole (PubChem CID 56791153) has the molecular formula C12H13N3O3S2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 2-[(4-ethyl-2-nitrophenoxy)methyl]-5-methylsulfanyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(4-ethyl-2-nitrophenoxy)methyl]-5-methylsulfanyl-1,3,4-thiadiazole
PubChem CID56791153
Molecular FormulaC12H13N3O3S2
Molecular Weight311.39 g/mol
Exact Mass311.04
IUPAC Name2-[(4-ethyl-2-nitrophenoxy)methyl]-5-methylsulfanyl-1,3,4-thiadiazole
SMILESCCc1ccc(OCc2nnc(SC)s2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O3S2/c1-3-8-4-5-10(9(6-8)15(16)17)18-7-11-13-14-12(19-2)20-11/h4-6H,3,7H2,1-2H3
InChIKeyFLGYPAAWKRQTCE-UHFFFAOYSA-N
XLogP3.31
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

4-ethyl-1-[(4-iodophenyl)methoxy]-2-nitrobenzene
CID 65490146
4-ethyl-1-(2-methoxyethoxy)-2-nitrobenzene
CID 56791150
5-[(4-bromo-2-nitrophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 80614138
4-[(5-chloro-1,3,4-thiadiazol-2-yl)methoxy]-3-nitrobenzonitrile
CID 80606130
5-[(4-bromo-2-nitrophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 80614242
[5-[(4-fluoro-2-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 80614218
1-(4-ethyl-2-nitrophenoxy)propan-2-amine
CID 102689380
4-ethyl-2-nitro-1-pent-4-ynoxybenzene
CID 112548324
[5-[(4-methoxy-2-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 80613395
1-ethenoxy-4-ethyl-2-nitrobenzene
CID 66367399
3-(4-ethyl-2-nitrophenoxy)-N'-hydroxypropanimidamide
CID 77022770
1-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-3-nitrophenyl]-N-methylmethanamine
CID 61484657

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-2-nitrophenoxy)methyl]-5-methylsulfanyl-1,3,4-thiadiazole?
The IUPAC name of 2-[(4-ethyl-2-nitrophenoxy)methyl]-5-methylsulfanyl-1,3,4-thiadiazole (CID 56791153) is 2-[(4-ethyl-2-nitrophenoxy)methyl]-5-methylsulfanyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(4-ethyl-2-nitrophenoxy)methyl]-5-methylsulfanyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(4-ethyl-2-nitrophenoxy)methyl]-5-methylsulfanyl-1,3,4-thiadiazole is CCc1ccc(OCc2nnc(SC)s2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(4-ethyl-2-nitrophenoxy)methyl]-5-methylsulfanyl-1,3,4-thiadiazole?
The InChIKey is FLGYPAAWKRQTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S2/c1-3-8-4-5-10(9(6-8)15(16)17)18-7-11-13-14-12(19-2)20-11/h4-6H,3,7H2,1-2H3.
What are the key properties of 2-[(4-ethyl-2-nitrophenoxy)methyl]-5-methylsulfanyl-1,3,4-thiadiazole?
2-[(4-ethyl-2-nitrophenoxy)methyl]-5-methylsulfanyl-1,3,4-thiadiazole has a molecular weight of 311.39 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-2-nitrophenoxy)methyl]-5-methylsulfanyl-1,3,4-thiadiazole is sourced from PubChem (CID 56791153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).