(2S)-1-(4-methoxyphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one

C12H12N2O2S2 — CID 51682190

IUPAC(2S)-1-(4-methoxyphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
SMILESCOc1ccc(C(=O)[C@H](C)Sc2nncs2)cc1
InChIInChI=1S/C12H12N2O2S2/c1-8(18-12-14-13-7-17-12)11(15)9-3-5-10(16-2)6-4-9/h3-8H,1-2H3/t8-/m0/s1
InChIKeyAINHWGVACCXNAD-QMMMGPOBSA-N
MW280.37 g/mol
LogP2.91
Rot. Bonds5

About (2S)-1-(4-methoxyphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one

(2S)-1-(4-methoxyphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one (PubChem CID 51682190) has the molecular formula C12H12N2O2S2 and a molecular weight of 280.37 g/mol. Its IUPAC name is (2S)-1-(4-methoxyphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-methoxyphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
PubChem CID51682190
Molecular FormulaC12H12N2O2S2
Molecular Weight280.37 g/mol
Exact Mass280.03
IUPAC Name(2S)-1-(4-methoxyphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
SMILESCOc1ccc(C(=O)[C@H](C)Sc2nncs2)cc1
InChIInChI=1S/C12H12N2O2S2/c1-8(18-12-14-13-7-17-12)11(15)9-3-5-10(16-2)6-4-9/h3-8H,1-2H3/t8-/m0/s1
InChIKeyAINHWGVACCXNAD-QMMMGPOBSA-N
XLogP2.91
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-(4-ethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
CID 8934282
(2R)-1-(4-methoxyphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
CID 7820557
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
(2R)-1-(4-fluorophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 9221361
(2S)-1-(4-chlorophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7863575
(2R)-N-(4-methoxy-2-nitrophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 8935663
1-(2,5-dimethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
CID 43413973
(2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7754144
(2R)-1-(4-ethoxyphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7863696
1-(4-ethylphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 3895971

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methoxyphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one?
The IUPAC name of (2S)-1-(4-methoxyphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one (CID 51682190) is (2S)-1-(4-methoxyphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one.
What is the SMILES notation for (2S)-1-(4-methoxyphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one?
The canonical SMILES for (2S)-1-(4-methoxyphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one is COc1ccc(C(=O)[C@H](C)Sc2nncs2)cc1.
What is the InChIKey of (2S)-1-(4-methoxyphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one?
The InChIKey is AINHWGVACCXNAD-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H12N2O2S2/c1-8(18-12-14-13-7-17-12)11(15)9-3-5-10(16-2)6-4-9/h3-8H,1-2H3/t8-/m0/s1.
What are the key properties of (2S)-1-(4-methoxyphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one?
(2S)-1-(4-methoxyphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one has a molecular weight of 280.37 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methoxyphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one is sourced from PubChem (CID 51682190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).