2-methyl-5-(phenyldisulfanyl)-1,3,4-thiadiazole

C9H8N2S3 — CID 71681233

IUPAC2-methyl-5-(phenyldisulfanyl)-1,3,4-thiadiazole
SMILESCc1nnc(SSc2ccccc2)s1
InChIInChI=1S/C9H8N2S3/c1-7-10-11-9(12-7)14-13-8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyAKXWUCGJPWQNRU-UHFFFAOYSA-N
MW240.38 g/mol
LogP3.65
Rot. Bonds3

About 2-methyl-5-(phenyldisulfanyl)-1,3,4-thiadiazole

2-methyl-5-(phenyldisulfanyl)-1,3,4-thiadiazole (PubChem CID 71681233) has the molecular formula C9H8N2S3 and a molecular weight of 240.38 g/mol. Its IUPAC name is 2-methyl-5-(phenyldisulfanyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-methyl-5-(phenyldisulfanyl)-1,3,4-thiadiazole
PubChem CID71681233
Molecular FormulaC9H8N2S3
Molecular Weight240.38 g/mol
Exact Mass239.98
IUPAC Name2-methyl-5-(phenyldisulfanyl)-1,3,4-thiadiazole
SMILESCc1nnc(SSc2ccccc2)s1
InChIInChI=1S/C9H8N2S3/c1-7-10-11-9(12-7)14-13-8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyAKXWUCGJPWQNRU-UHFFFAOYSA-N
XLogP3.65
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.38
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-5-(2-phenylsulfanylethylsulfanyl)-1,3,4-thiadiazole
CID 79325985
2-[(2-Fluorophenyl)disulfanyl]-5-methyl-1,3,4-thiadiazole
CID 71681381
5-methyl-N-phenylsulfanyl-1,3,4-thiadiazol-2-amine
CID 88754853
2-Methyl-5-phenylsulfanyl-1,3,4-thiadiazole
CID 101799786
Methane;2-methyl-5-propylsulfanyl-1,3,4-thiadiazole;propylsulfanylbenzene
CID 159886184
2-[3-(Benzenesulfonyl)prop-2-enylsulfanyl]-5-methyl-1,3,4-thiadiazole
CID 3633311
2-[(E)-3-(benzenesulfonyl)prop-2-enyl]sulfanyl-5-methyl-1,3,4-thiadiazole
CID 5880943
2-[2-(Benzenesulfonyl)ethylsulfanyl]-5-methyl-1,3,4-thiadiazole
CID 41957878
2-Methyl-5-[(triphenylstannyl)sulfanyl]-1,3,4-thiadiazole
CID 71427059
2-[(4-Chlorophenyl)disulfanyl]-5-methyl-1,3,4-thiadiazole
CID 71681234
2-[(4-Bromophenyl)disulfanyl]-5-methyl-1,3,4-thiadiazole
CID 71681382
2-Methyl-5-(3-phenylprop-2-enylsulfanyl)-1,3,4-thiadiazole
CID 78765242

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(phenyldisulfanyl)-1,3,4-thiadiazole?
The IUPAC name of 2-methyl-5-(phenyldisulfanyl)-1,3,4-thiadiazole (CID 71681233) is 2-methyl-5-(phenyldisulfanyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-methyl-5-(phenyldisulfanyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-methyl-5-(phenyldisulfanyl)-1,3,4-thiadiazole is Cc1nnc(SSc2ccccc2)s1.
What is the InChIKey of 2-methyl-5-(phenyldisulfanyl)-1,3,4-thiadiazole?
The InChIKey is AKXWUCGJPWQNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2S3/c1-7-10-11-9(12-7)14-13-8-5-3-2-4-6-8/h2-6H,1H3.
What are the key properties of 2-methyl-5-(phenyldisulfanyl)-1,3,4-thiadiazole?
2-methyl-5-(phenyldisulfanyl)-1,3,4-thiadiazole has a molecular weight of 240.38 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(phenyldisulfanyl)-1,3,4-thiadiazole is sourced from PubChem (CID 71681233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).