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

C10H8N4O4S2 — CID 86301079

IUPAC2-[(3,5-dinitrophenyl)methylsulfanyl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(SCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)s1
InChIInChI=1S/C10H8N4O4S2/c1-6-11-12-10(20-6)19-5-7-2-8(13(15)16)4-9(3-7)14(17)18/h2-4H,5H2,1H3
InChIKeyDTURUMXNURKHJW-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.96
Rot. Bonds5

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

2-[(3,5-dinitrophenyl)methylsulfanyl]-5-methyl-1,3,4-thiadiazole (PubChem CID 86301079) has the molecular formula C10H8N4O4S2 and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(3,5-dinitrophenyl)methylsulfanyl]-5-methyl-1,3,4-thiadiazole
PubChem CID86301079
Molecular FormulaC10H8N4O4S2
Molecular Weight312.33 g/mol
Exact Mass312.00
IUPAC Name2-[(3,5-dinitrophenyl)methylsulfanyl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(SCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)s1
InChIInChI=1S/C10H8N4O4S2/c1-6-11-12-10(20-6)19-5-7-2-8(13(15)16)4-9(3-7)14(17)18/h2-4H,5H2,1H3
InChIKeyDTURUMXNURKHJW-UHFFFAOYSA-N
XLogP2.96
TPSA112.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.96
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

2-[(3,5-Dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-thiadiazole
CID 86301231
Dithioether 1,3,4-thiadiazole, 8d
CID 3879906
2-Methyl-5-[(3-nitrobenzyl)thio]-1,3,4-thiadiazole
CID 978222
2-[(3,5-Dinitrophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-thiadiazole
CID 86301235
2-(3,5-Dimethylphenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,3,4-thiadiazole
CID 86301236
2-[(3,5-Dinitrophenyl)methylsulfanyl]-5-(4-nitrophenyl)-1,3,4-thiadiazole
CID 86301394
2-[(2,4-Dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-thiadiazole
CID 127045767
2-[(2,4-Dinitrophenyl)methylsulfanyl]-5-(4-nitrophenyl)-1,3,4-thiadiazole
CID 127045990
2-[(3,5-Dinitrophenyl)methylsulfanyl]-5-(3-nitrophenyl)-1,3,4-thiadiazole
CID 127046444
2-[(3,5-Dinitrophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole
CID 86301076
2-(2-Ethylsulfonylethylsulfanyl)-5-(3-nitrophenyl)-1,3,4-thiadiazole
CID 44448762
2-(2-Ethylsulfanylethylsulfanyl)-5-(3-nitrophenyl)-1,3,4-thiadiazole
CID 44448826

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-methyl-1,3,4-thiadiazole (CID 86301079) is 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-methyl-1,3,4-thiadiazole is Cc1nnc(SCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)s1.
What is the InChIKey of 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-methyl-1,3,4-thiadiazole?
The InChIKey is DTURUMXNURKHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O4S2/c1-6-11-12-10(20-6)19-5-7-2-8(13(15)16)4-9(3-7)14(17)18/h2-4H,5H2,1H3.
What are the key properties of 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-methyl-1,3,4-thiadiazole?
2-[(3,5-dinitrophenyl)methylsulfanyl]-5-methyl-1,3,4-thiadiazole has a molecular weight of 312.33 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dinitrophenyl)methylsulfanyl]-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 86301079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).