2-[(4-chlorophenyl)sulfanylmethyl]-5-ethylsulfanyl-1,3,4-thiadiazole

C11H11ClN2S3 — CID 141477366

IUPAC2-[(4-chlorophenyl)sulfanylmethyl]-5-ethylsulfanyl-1,3,4-thiadiazole
SMILESCCSc1nnc(CSc2ccc(Cl)cc2)s1
InChIInChI=1S/C11H11ClN2S3/c1-2-15-11-14-13-10(17-11)7-16-9-5-3-8(12)4-6-9/h3-6H,2,7H2,1H3
InChIKeyBQTSOEGEWCIECI-UHFFFAOYSA-N
MW302.88 g/mol
LogP4.60
Rot. Bonds5

About 2-[(4-chlorophenyl)sulfanylmethyl]-5-ethylsulfanyl-1,3,4-thiadiazole

2-[(4-chlorophenyl)sulfanylmethyl]-5-ethylsulfanyl-1,3,4-thiadiazole (PubChem CID 141477366) has the molecular formula C11H11ClN2S3 and a molecular weight of 302.88 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfanylmethyl]-5-ethylsulfanyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfanylmethyl]-5-ethylsulfanyl-1,3,4-thiadiazole
PubChem CID141477366
Molecular FormulaC11H11ClN2S3
Molecular Weight302.88 g/mol
Exact Mass301.98
IUPAC Name2-[(4-chlorophenyl)sulfanylmethyl]-5-ethylsulfanyl-1,3,4-thiadiazole
SMILESCCSc1nnc(CSc2ccc(Cl)cc2)s1
InChIInChI=1S/C11H11ClN2S3/c1-2-15-11-14-13-10(17-11)7-16-9-5-3-8(12)4-6-9/h3-6H,2,7H2,1H3
InChIKeyBQTSOEGEWCIECI-UHFFFAOYSA-N
XLogP4.60
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.88
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-Chlorophenylsulfanyl)methyl]-1,3,4-thiadiazol-2amine
CID 659767
5-[2-(4-Chlorophenylsulfanyl)ethyl]-1,3,4-thiadiazol-2amine
CID 4348010
2-[2-(4-Chlorophenyl)sulfonylethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
CID 2821450
2-(4-Chlorophenyl)sulfanyl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole
CID 23035398
2-(4-Chlorophenyl)sulfanyl-5-(trichloromethyl)-1,3,4-thiadiazole
CID 12639709
2-Methyl-5-(2-phenylsulfanylethylsulfanyl)-1,3,4-thiadiazole
CID 79325985
2-(4-Chlorophenyl)sulfanyl-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 154139292
2-[(4-Chlorophenyl)disulfanyl]-5-heptylsulfanyl-1,3,4-thiadiazole
CID 57229868
2-[(4-Chlorophenyl)sulfanylmethyl]-5-ethylsulfanyl-1,3,4-oxadiazole
CID 141463336
2-[(4-Chlorophenyl)sulfanylmethyl]-5-methylsulfanyl-1,3,4-oxadiazole
CID 141463345
2-[(4-Chlorophenyl)sulfanylmethyl]-5-methylsulfanyl-1,3,4-thiadiazole
CID 141477368
Methane;2-methyl-5-propylsulfanyl-1,3,4-thiadiazole;propylsulfanylbenzene
CID 159886184

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfanylmethyl]-5-ethylsulfanyl-1,3,4-thiadiazole?
The IUPAC name of 2-[(4-chlorophenyl)sulfanylmethyl]-5-ethylsulfanyl-1,3,4-thiadiazole (CID 141477366) is 2-[(4-chlorophenyl)sulfanylmethyl]-5-ethylsulfanyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfanylmethyl]-5-ethylsulfanyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(4-chlorophenyl)sulfanylmethyl]-5-ethylsulfanyl-1,3,4-thiadiazole is CCSc1nnc(CSc2ccc(Cl)cc2)s1.
What is the InChIKey of 2-[(4-chlorophenyl)sulfanylmethyl]-5-ethylsulfanyl-1,3,4-thiadiazole?
The InChIKey is BQTSOEGEWCIECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2S3/c1-2-15-11-14-13-10(17-11)7-16-9-5-3-8(12)4-6-9/h3-6H,2,7H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)sulfanylmethyl]-5-ethylsulfanyl-1,3,4-thiadiazole?
2-[(4-chlorophenyl)sulfanylmethyl]-5-ethylsulfanyl-1,3,4-thiadiazole has a molecular weight of 302.88 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfanylmethyl]-5-ethylsulfanyl-1,3,4-thiadiazole is sourced from PubChem (CID 141477366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).