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

C11H10N2OS2 — CID 722458

IUPAC2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone
SMILESCc1nnc(SCC(=O)c2ccccc2)s1
InChIInChI=1S/C11H10N2OS2/c1-8-12-13-11(16-8)15-7-10(14)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyJRJQODQUYKWHKY-UHFFFAOYSA-N
MW250.35 g/mol
LogP2.82
Rot. Bonds4

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

2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone (PubChem CID 722458) has the molecular formula C11H10N2OS2 and a molecular weight of 250.35 g/mol. Its IUPAC name is 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone
PubChem CID722458
Molecular FormulaC11H10N2OS2
Molecular Weight250.35 g/mol
Exact Mass250.02
IUPAC Name2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone
SMILESCc1nnc(SCC(=O)c2ccccc2)s1
InChIInChI=1S/C11H10N2OS2/c1-8-12-13-11(16-8)15-7-10(14)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyJRJQODQUYKWHKY-UHFFFAOYSA-N
XLogP2.82
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Chlorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 686457
1-(4-Methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 723650
2-[(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone
CID 590147
1-(4-Bromophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 722460
1-(4-Isopropylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethanone
CID 2224324
1-(2,5-Dimethylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethanone
CID 1289618
2-({5-[(2-Oxo-2-phenylethyl)sulfanyl]-1,3,4-thiadiazol-2-yl}sulfanyl)-1-phenylethan-1-one
CID 1241590
Cyto3B5
CID 2806059
1-(4-Fluorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 723651
1-(4-Methylphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethanone
CID 851794
1-(4-Chlorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]ethanone
CID 90666511
1-(4-Fluorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]ethanone
CID 90666512

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone (CID 722458) is 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone is Cc1nnc(SCC(=O)c2ccccc2)s1.
What is the InChIKey of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone?
The InChIKey is JRJQODQUYKWHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2OS2/c1-8-12-13-11(16-8)15-7-10(14)9-5-3-2-4-6-9/h2-6H,7H2,1H3.
What are the key properties of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone?
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone has a molecular weight of 250.35 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone is sourced from PubChem (CID 722458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).