(2R)-1-(4-ethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one

C13H14N2OS2 — CID 8934282

IUPAC(2R)-1-(4-ethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
SMILESCCc1ccc(C(=O)[C@@H](C)Sc2nncs2)cc1
InChIInChI=1S/C13H14N2OS2/c1-3-10-4-6-11(7-5-10)12(16)9(2)18-13-15-14-8-17-13/h4-9H,3H2,1-2H3/t9-/m1/s1
InChIKeyLDDSIIWKDLAXOT-SECBINFHSA-N
MW278.40 g/mol
LogP3.46
Rot. Bonds5

About (2R)-1-(4-ethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one

(2R)-1-(4-ethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one (PubChem CID 8934282) has the molecular formula C13H14N2OS2 and a molecular weight of 278.40 g/mol. Its IUPAC name is (2R)-1-(4-ethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-ethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
PubChem CID8934282
Molecular FormulaC13H14N2OS2
Molecular Weight278.40 g/mol
Exact Mass278.05
IUPAC Name(2R)-1-(4-ethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
SMILESCCc1ccc(C(=O)[C@@H](C)Sc2nncs2)cc1
InChIInChI=1S/C13H14N2OS2/c1-3-10-4-6-11(7-5-10)12(16)9(2)18-13-15-14-8-17-13/h4-9H,3H2,1-2H3/t9-/m1/s1
InChIKeyLDDSIIWKDLAXOT-SECBINFHSA-N
XLogP3.46
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 ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(4-methoxyphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
CID 51682190
2-methyl-N-[4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoyl]phenyl]propanamide
CID 17442157
1-(3-chlorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
CID 43413967
(2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
CID 41095867
1-(4-ethylphenyl)-2-pyrimidin-2-ylsulfanylpropan-1-one
CID 43412165
1-(4-ethylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 46826351
2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one
CID 18101328
1-(2,5-dimethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
CID 43413973
(2R)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one
CID 2581560
2-butylsulfanyl-1-(4-ethylphenyl)propan-1-one
CID 43801389
1-(4-ethylphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 3895971
N-(2-phenylethyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 51235523

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-ethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one?
The IUPAC name of (2R)-1-(4-ethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one (CID 8934282) is (2R)-1-(4-ethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one.
What is the SMILES notation for (2R)-1-(4-ethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one?
The canonical SMILES for (2R)-1-(4-ethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one is CCc1ccc(C(=O)[C@@H](C)Sc2nncs2)cc1.
What is the InChIKey of (2R)-1-(4-ethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one?
The InChIKey is LDDSIIWKDLAXOT-SECBINFHSA-N. The full InChI is InChI=1S/C13H14N2OS2/c1-3-10-4-6-11(7-5-10)12(16)9(2)18-13-15-14-8-17-13/h4-9H,3H2,1-2H3/t9-/m1/s1.
What are the key properties of (2R)-1-(4-ethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one?
(2R)-1-(4-ethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one has a molecular weight of 278.40 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-ethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one is sourced from PubChem (CID 8934282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).