1-(3,4-dichlorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone

C11H8Cl2N2OS2 — CID 852249

IUPAC1-(3,4-dichlorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
SMILESCc1nnc(SCC(=O)c2ccc(Cl)c(Cl)c2)s1
InChIInChI=1S/C11H8Cl2N2OS2/c1-6-14-15-11(18-6)17-5-10(16)7-2-3-8(12)9(13)4-7/h2-4H,5H2,1H3
InChIKeySGXSNKALGNISFL-UHFFFAOYSA-N
MW319.24 g/mol
LogP4.13
Rot. Bonds4

About 1-(3,4-dichlorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone

1-(3,4-dichlorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone (PubChem CID 852249) has the molecular formula C11H8Cl2N2OS2 and a molecular weight of 319.24 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
PubChem CID852249
Molecular FormulaC11H8Cl2N2OS2
Molecular Weight319.24 g/mol
Exact Mass317.95
IUPAC Name1-(3,4-dichlorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
SMILESCc1nnc(SCC(=O)c2ccc(Cl)c(Cl)c2)s1
InChIInChI=1S/C11H8Cl2N2OS2/c1-6-14-15-11(18-6)17-5-10(16)7-2-3-8(12)9(13)4-7/h2-4H,5H2,1H3
InChIKeySGXSNKALGNISFL-UHFFFAOYSA-N
XLogP4.13
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dichlorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone (CID 852249) is 1-(3,4-dichlorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dichlorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone is Cc1nnc(SCC(=O)c2ccc(Cl)c(Cl)c2)s1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The InChIKey is SGXSNKALGNISFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2N2OS2/c1-6-14-15-11(18-6)17-5-10(16)7-2-3-8(12)9(13)4-7/h2-4H,5H2,1H3.
What are the key properties of 1-(3,4-dichlorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
1-(3,4-dichlorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone has a molecular weight of 319.24 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 852249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).