2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-methyl-1,3,4-thiadiazole

C11H11ClN2O2S3 — CID 18130636

IUPAC2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(SCCS(=O)(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C11H11ClN2O2S3/c1-8-13-14-11(18-8)17-6-7-19(15,16)10-4-2-9(12)3-5-10/h2-5H,6-7H2,1H3
InChIKeyDCQXNFAKELUGIZ-UHFFFAOYSA-N
MW334.88 g/mol
LogP3.07
Rot. Bonds5

About 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-methyl-1,3,4-thiadiazole

2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-methyl-1,3,4-thiadiazole (PubChem CID 18130636) has the molecular formula C11H11ClN2O2S3 and a molecular weight of 334.88 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-methyl-1,3,4-thiadiazole
PubChem CID18130636
Molecular FormulaC11H11ClN2O2S3
Molecular Weight334.88 g/mol
Exact Mass333.97
IUPAC Name2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(SCCS(=O)(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C11H11ClN2O2S3/c1-8-13-14-11(18-8)17-6-7-19(15,16)10-4-2-9(12)3-5-10/h2-5H,6-7H2,1H3
InChIKeyDCQXNFAKELUGIZ-UHFFFAOYSA-N
XLogP3.07
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.88
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-{2-[(4-Chlorophenyl)sulfonyl]ethyl}-1,3,4-thiadiazol-2-amine
CID 749915
2-[2-(4-Chlorophenyl)sulfonylethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
CID 2821450
2-(((4-Chlorophenyl)sulfonyl)methyl)-5-(methylsulfonyl)-1,3,4-oxadiazole
CID 141519779
2-(3-Chlorobenzene-1-sulfonyl)-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 20322873
2-[(3-Chlorophenyl)sulfonylmethyl]-5-(difluoromethyl)-1,3,4-thiadiazole
CID 167914489
2-(4-Chlorophenyl)sulfonyl-5-methylsulfonyl-1,3,4-thiadiazole
CID 67832229
2-[(4-Chlorophenyl)sulfanylmethyl]-5-ethylsulfanyl-1,3,4-thiadiazole
CID 141477366
2-[(4-Chlorophenyl)sulfanylmethyl]-5-methylsulfanyl-1,3,4-thiadiazole
CID 141477368
2-[(4-Chlorophenyl)sulfonylmethyl]-5-ethylsulfanyl-1,3,4-oxadiazole
CID 141517461
2-[(4-Chlorophenyl)sulfonylmethyl]-5-methylsulfanyl-1,3,4-oxadiazole
CID 141517463
2-[(4-Chlorophenyl)sulfonylmethyl]-5-propylsulfanyl-1,3,4-oxadiazole
CID 141517464
2-[(4-Chlorophenyl)sulfonylmethyl]-5-pentylsulfanyl-1,3,4-oxadiazole
CID 141517468

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-methyl-1,3,4-thiadiazole (CID 18130636) is 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-methyl-1,3,4-thiadiazole is Cc1nnc(SCCS(=O)(=O)c2ccc(Cl)cc2)s1.
What is the InChIKey of 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-methyl-1,3,4-thiadiazole?
The InChIKey is DCQXNFAKELUGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2S3/c1-8-13-14-11(18-8)17-6-7-19(15,16)10-4-2-9(12)3-5-10/h2-5H,6-7H2,1H3.
What are the key properties of 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-methyl-1,3,4-thiadiazole?
2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-methyl-1,3,4-thiadiazole has a molecular weight of 334.88 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 18130636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).