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

C13H14N2OS2 — CID 817672

IUPAC1-(4-ethylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
SMILESCCc1ccc(C(=O)CSc2nnc(C)s2)cc1
InChIInChI=1S/C13H14N2OS2/c1-3-10-4-6-11(7-5-10)12(16)8-17-13-15-14-9(2)18-13/h4-7H,3,8H2,1-2H3
InChIKeyCQVCPRLGFMJREW-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.38
Rot. Bonds5

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

1-(4-ethylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone (PubChem CID 817672) has the molecular formula C13H14N2OS2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-ethylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
PubChem CID817672
Molecular FormulaC13H14N2OS2
Molecular Weight278.40 g/mol
Exact Mass278.05
IUPAC Name1-(4-ethylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
SMILESCCc1ccc(C(=O)CSc2nnc(C)s2)cc1
InChIInChI=1S/C13H14N2OS2/c1-3-10-4-6-11(7-5-10)12(16)8-17-13-15-14-9(2)18-13/h4-7H,3,8H2,1-2H3
InChIKeyCQVCPRLGFMJREW-UHFFFAOYSA-N
XLogP3.38
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-ethylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone (CID 817672) is 1-(4-ethylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-ethylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-ethylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone is CCc1ccc(C(=O)CSc2nnc(C)s2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The InChIKey is CQVCPRLGFMJREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS2/c1-3-10-4-6-11(7-5-10)12(16)8-17-13-15-14-9(2)18-13/h4-7H,3,8H2,1-2H3.
What are the key properties of 1-(4-ethylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
1-(4-ethylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone has a molecular weight of 278.40 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 817672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).