4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)benzenethiol

C9H8N2OS2 — CID 166491663

IUPAC4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)benzenethiol
SMILESCSc1nnc(-c2ccc(S)cc2)o1
InChIInChI=1S/C9H8N2OS2/c1-14-9-11-10-8(12-9)6-2-4-7(13)5-3-6/h2-5,13H,1H3
InChIKeyNVCNAQBROHFHOF-UHFFFAOYSA-N
MW224.31 g/mol
LogP2.75
Rot. Bonds2

About 4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)benzenethiol

4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)benzenethiol (PubChem CID 166491663) has the molecular formula C9H8N2OS2 and a molecular weight of 224.31 g/mol. Its IUPAC name is 4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)benzenethiol.

Molecular Properties

Compound Name4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)benzenethiol
PubChem CID166491663
Molecular FormulaC9H8N2OS2
Molecular Weight224.31 g/mol
Exact Mass224.01
IUPAC Name4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)benzenethiol
SMILESCSc1nnc(-c2ccc(S)cc2)o1
InChIInChI=1S/C9H8N2OS2/c1-14-9-11-10-8(12-9)6-2-4-7(13)5-3-6/h2-5,13H,1H3
InChIKeyNVCNAQBROHFHOF-UHFFFAOYSA-N
XLogP2.75
TPSA38.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethane;4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)benzenethiol
CID 166491662
ethane;4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)benzamide
CID 177180387
2-(3-bromophenyl)-5-methylsulfanyl-1,3,4-oxadiazole
CID 82488242
tert-butyl N-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl]carbamate
CID 84818701
2-(2-methylphenyl)-5-methylsulfanyl-1,3,4-oxadiazole
CID 19060529
2-ethylsulfanyl-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 35766151
2-[4-(6-azidohexoxy)phenyl]-5-methylsulfanyl-1,3,4-oxadiazole
CID 140843380
2-(butyldisulfanyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 155520718
2-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 1168111
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanamine
CID 82044382
2-tert-butylsulfanyl-5-phenyl-1,3,4-oxadiazole
CID 166005373
2-[(4-fluorophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 750581

Frequently Asked Questions

What is the IUPAC name of 4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)benzenethiol?
The IUPAC name of 4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)benzenethiol (CID 166491663) is 4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)benzenethiol.
What is the SMILES notation for 4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)benzenethiol?
The canonical SMILES for 4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)benzenethiol is CSc1nnc(-c2ccc(S)cc2)o1.
What is the InChIKey of 4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)benzenethiol?
The InChIKey is NVCNAQBROHFHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2OS2/c1-14-9-11-10-8(12-9)6-2-4-7(13)5-3-6/h2-5,13H,1H3.
What are the key properties of 4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)benzenethiol?
4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)benzenethiol has a molecular weight of 224.31 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)benzenethiol is sourced from PubChem (CID 166491663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).