1-(2,5-dimethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one

C13H14N2OS2 — CID 43413973

IUPAC1-(2,5-dimethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
SMILESCc1ccc(C)c(C(=O)C(C)Sc2nncs2)c1
InChIInChI=1S/C13H14N2OS2/c1-8-4-5-9(2)11(6-8)12(16)10(3)18-13-15-14-7-17-13/h4-7,10H,1-3H3
InChIKeyAOYKSLWHKMLBLE-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.52
Rot. Bonds4

About 1-(2,5-dimethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one

1-(2,5-dimethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one (PubChem CID 43413973) has the molecular formula C13H14N2OS2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
PubChem CID43413973
Molecular FormulaC13H14N2OS2
Molecular Weight278.40 g/mol
Exact Mass278.05
IUPAC Name1-(2,5-dimethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
SMILESCc1ccc(C)c(C(=O)C(C)Sc2nncs2)c1
InChIInChI=1S/C13H14N2OS2/c1-8-4-5-9(2)11(6-8)12(16)10(3)18-13-15-14-7-17-13/h4-7,10H,1-3H3
InChIKeyAOYKSLWHKMLBLE-UHFFFAOYSA-N
XLogP3.52
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,5-dimethylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
CID 84602760
1-(2,5-dimethylphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
CID 60626379
5-methyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid
CID 62510829
1-(2,5-dimethylphenyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropan-1-one
CID 62268043
(2S)-N-(2,6-dimethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 8935996
1-(3-chlorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
CID 43413967
1-(2,5-dimethylphenyl)-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propan-1-one
CID 102925385
1-(2,5-dimethylphenyl)-2-(1H-imidazol-2-ylsulfanyl)propan-1-one
CID 103705523
(2S)-1-(4-methoxyphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
CID 51682190
(2R)-1-(4-ethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
CID 8934282
N-(5-chloro-2-methylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 46622670
(2R)-2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(2,5-dimethylphenyl)propan-1-one
CID 30834816

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one?
The IUPAC name of 1-(2,5-dimethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one (CID 43413973) is 1-(2,5-dimethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one?
The canonical SMILES for 1-(2,5-dimethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one is Cc1ccc(C)c(C(=O)C(C)Sc2nncs2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one?
The InChIKey is AOYKSLWHKMLBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS2/c1-8-4-5-9(2)11(6-8)12(16)10(3)18-13-15-14-7-17-13/h4-7,10H,1-3H3.
What are the key properties of 1-(2,5-dimethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one?
1-(2,5-dimethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one has a molecular weight of 278.40 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one is sourced from PubChem (CID 43413973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).