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

C11H9ClN2OS2 — CID 686457

IUPAC1-(4-chlorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
SMILESCc1nnc(SCC(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C11H9ClN2OS2/c1-7-13-14-11(17-7)16-6-10(15)8-2-4-9(12)5-3-8/h2-5H,6H2,1H3
InChIKeyAWMRCOYYVOFYGS-UHFFFAOYSA-N
MW284.79 g/mol
LogP3.47
Rot. Bonds4

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

1-(4-chlorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone (PubChem CID 686457) has the molecular formula C11H9ClN2OS2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
PubChem CID686457
Molecular FormulaC11H9ClN2OS2
Molecular Weight284.79 g/mol
Exact Mass283.98
IUPAC Name1-(4-chlorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
SMILESCc1nnc(SCC(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C11H9ClN2OS2/c1-7-13-14-11(17-7)16-6-10(15)8-2-4-9(12)5-3-8/h2-5H,6H2,1H3
InChIKeyAWMRCOYYVOFYGS-UHFFFAOYSA-N
XLogP3.47
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone (CID 686457) is 1-(4-chlorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone is Cc1nnc(SCC(=O)c2ccc(Cl)cc2)s1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The InChIKey is AWMRCOYYVOFYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2OS2/c1-7-13-14-11(17-7)16-6-10(15)8-2-4-9(12)5-3-8/h2-5H,6H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
1-(4-chlorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone has a molecular weight of 284.79 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 686457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).