2-methylsulfanyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazole

C8H6N4O2S3 — CID 17399569

IUPAC2-methylsulfanyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazole
SMILESCSc1nnc(Sc2ncccc2[N+](=O)[O-])s1
InChIInChI=1S/C8H6N4O2S3/c1-15-7-10-11-8(17-7)16-6-5(12(13)14)3-2-4-9-6/h2-4H,1H3
InChIKeyVQTIGWGYIOCXJV-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.71
Rot. Bonds4

About 2-methylsulfanyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazole

2-methylsulfanyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazole (PubChem CID 17399569) has the molecular formula C8H6N4O2S3 and a molecular weight of 286.36 g/mol. Its IUPAC name is 2-methylsulfanyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-methylsulfanyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazole
PubChem CID17399569
Molecular FormulaC8H6N4O2S3
Molecular Weight286.36 g/mol
Exact Mass285.97
IUPAC Name2-methylsulfanyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazole
SMILESCSc1nnc(Sc2ncccc2[N+](=O)[O-])s1
InChIInChI=1S/C8H6N4O2S3/c1-15-7-10-11-8(17-7)16-6-5(12(13)14)3-2-4-9-6/h2-4H,1H3
InChIKeyVQTIGWGYIOCXJV-UHFFFAOYSA-N
XLogP2.71
TPSA81.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.71
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

N-(2-methoxyethyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 18194883
5-[(3-nitro-2-pyridinyl)sulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 2765811
N-(3-ethoxypropyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 17495846
5-[(3-nitro-2-pyridinyl)sulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 4967273
3-nitro-2-[(3-nitro-2-pyridinyl)trisulfanyl]pyridine
CID 18670954
2-(4-methoxyphenyl)sulfanyl-3-nitropyridine
CID 10563412
2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitropyridine
CID 15141760
[amino-[(3-nitro-2-pyridinyl)sulfanyl]methylidene]azanium chloride
CID 134101557
2-(3-chloro-4-fluorophenyl)sulfanyl-3-nitropyridine
CID 9337532
N-[3-fluoro-2-[(3-nitro-2-pyridinyl)sulfanyl]phenyl]acetamide
CID 101460758
2-bromo-5-[(3-bromo-2-pyridinyl)sulfanyl]-1,3,4-thiadiazole
CID 64623517
3-chloro-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-oxadiazole
CID 14182087

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2-methylsulfanyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazole (CID 17399569) is 2-methylsulfanyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-methylsulfanyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-methylsulfanyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazole is CSc1nnc(Sc2ncccc2[N+](=O)[O-])s1.
What is the InChIKey of 2-methylsulfanyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazole?
The InChIKey is VQTIGWGYIOCXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O2S3/c1-15-7-10-11-8(17-7)16-6-5(12(13)14)3-2-4-9-6/h2-4H,1H3.
What are the key properties of 2-methylsulfanyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazole?
2-methylsulfanyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazole has a molecular weight of 286.36 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 17399569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).