1-(4-methylsulfanylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone

C11H10N2OS3 — CID 43413959

IUPAC1-(4-methylsulfanylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
SMILESCSc1ccc(C(=O)CSc2nncs2)cc1
InChIInChI=1S/C11H10N2OS3/c1-15-9-4-2-8(3-5-9)10(14)6-16-11-13-12-7-17-11/h2-5,7H,6H2,1H3
InChIKeyYOPBRPGVBXGUIZ-UHFFFAOYSA-N
MW282.42 g/mol
LogP3.23
Rot. Bonds5

About 1-(4-methylsulfanylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone

1-(4-methylsulfanylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone (PubChem CID 43413959) has the molecular formula C11H10N2OS3 and a molecular weight of 282.42 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
PubChem CID43413959
Molecular FormulaC11H10N2OS3
Molecular Weight282.42 g/mol
Exact Mass282.00
IUPAC Name1-(4-methylsulfanylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
SMILESCSc1ccc(C(=O)CSc2nncs2)cc1
InChIInChI=1S/C11H10N2OS3/c1-15-9-4-2-8(3-5-9)10(14)6-16-11-13-12-7-17-11/h2-5,7H,6H2,1H3
InChIKeyYOPBRPGVBXGUIZ-UHFFFAOYSA-N
XLogP3.23
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-tert-butylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 52890591
1-(3,4-difluorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 43413969
1-[4-(difluoromethoxy)phenyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 78766338
1-(3-fluorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 43226523
N-[2-hydroxy-5-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]phenyl]acetamide
CID 17411757
1-methyl-5-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]-3H-indol-2-one
CID 8936118
1-(4-methylsulfanylphenyl)-2-phenylsulfanylethanone
CID 43413317
N-(3-methylsulfanylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 7499720
1-(2-chlorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 43413965
1-(4-methylsulfanylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 43412564
2-(1-methylimidazol-2-yl)sulfanyl-1-(4-methylsulfanylphenyl)ethanone
CID 43412452
1-phenyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-one
CID 43413986

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone?
The IUPAC name of 1-(4-methylsulfanylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone (CID 43413959) is 1-(4-methylsulfanylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone?
The canonical SMILES for 1-(4-methylsulfanylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone is CSc1ccc(C(=O)CSc2nncs2)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone?
The InChIKey is YOPBRPGVBXGUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2OS3/c1-15-9-4-2-8(3-5-9)10(14)6-16-11-13-12-7-17-11/h2-5,7H,6H2,1H3.
What are the key properties of 1-(4-methylsulfanylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone?
1-(4-methylsulfanylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone has a molecular weight of 282.42 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone is sourced from PubChem (CID 43413959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).