2-[(2-chloro-4-pyridinyl)sulfanyl]-5-methyl-1,3,4-thiadiazole

C8H6ClN3S2 — CID 63778675

IUPAC2-[(2-chloro-4-pyridinyl)sulfanyl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(Sc2ccnc(Cl)c2)s1
InChIInChI=1S/C8H6ClN3S2/c1-5-11-12-8(13-5)14-6-2-3-10-7(9)4-6/h2-4H,1H3
InChIKeyGMXWQLSKCVUOBS-UHFFFAOYSA-N
MW243.74 g/mol
LogP3.05
Rot. Bonds2

About 2-[(2-chloro-4-pyridinyl)sulfanyl]-5-methyl-1,3,4-thiadiazole

2-[(2-chloro-4-pyridinyl)sulfanyl]-5-methyl-1,3,4-thiadiazole (PubChem CID 63778675) has the molecular formula C8H6ClN3S2 and a molecular weight of 243.74 g/mol. Its IUPAC name is 2-[(2-chloro-4-pyridinyl)sulfanyl]-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(2-chloro-4-pyridinyl)sulfanyl]-5-methyl-1,3,4-thiadiazole
PubChem CID63778675
Molecular FormulaC8H6ClN3S2
Molecular Weight243.74 g/mol
Exact Mass242.97
IUPAC Name2-[(2-chloro-4-pyridinyl)sulfanyl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(Sc2ccnc(Cl)c2)s1
InChIInChI=1S/C8H6ClN3S2/c1-5-11-12-8(13-5)14-6-2-3-10-7(9)4-6/h2-4H,1H3
InChIKeyGMXWQLSKCVUOBS-UHFFFAOYSA-N
XLogP3.05
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.74
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-pyridinyl)sulfanyl]-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-[(2-chloro-4-pyridinyl)sulfanyl]-5-methyl-1,3,4-thiadiazole (CID 63778675) is 2-[(2-chloro-4-pyridinyl)sulfanyl]-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(2-chloro-4-pyridinyl)sulfanyl]-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(2-chloro-4-pyridinyl)sulfanyl]-5-methyl-1,3,4-thiadiazole is Cc1nnc(Sc2ccnc(Cl)c2)s1.
What is the InChIKey of 2-[(2-chloro-4-pyridinyl)sulfanyl]-5-methyl-1,3,4-thiadiazole?
The InChIKey is GMXWQLSKCVUOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3S2/c1-5-11-12-8(13-5)14-6-2-3-10-7(9)4-6/h2-4H,1H3.
What are the key properties of 2-[(2-chloro-4-pyridinyl)sulfanyl]-5-methyl-1,3,4-thiadiazole?
2-[(2-chloro-4-pyridinyl)sulfanyl]-5-methyl-1,3,4-thiadiazole has a molecular weight of 243.74 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-pyridinyl)sulfanyl]-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 63778675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).