(3S)-3-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butan-2-one

C8H12N2O2S2 — CID 95591919

IUPAC(3S)-3-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butan-2-one
SMILESCSCc1nnc(S[C@@H](C)C(C)=O)o1
InChIInChI=1S/C8H12N2O2S2/c1-5(11)6(2)14-8-10-9-7(12-8)4-13-3/h6H,4H2,1-3H3/t6-/m0/s1
InChIKeyYXXCGTDVAWTGNI-LURJTMIESA-N
MW232.33 g/mol
LogP2.00
Rot. Bonds5

About (3S)-3-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butan-2-one

(3S)-3-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butan-2-one (PubChem CID 95591919) has the molecular formula C8H12N2O2S2 and a molecular weight of 232.33 g/mol. Its IUPAC name is (3S)-3-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butan-2-one.

Molecular Properties

Compound Name(3S)-3-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butan-2-one
PubChem CID95591919
Molecular FormulaC8H12N2O2S2
Molecular Weight232.33 g/mol
Exact Mass232.03
IUPAC Name(3S)-3-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butan-2-one
SMILESCSCc1nnc(S[C@@H](C)C(C)=O)o1
InChIInChI=1S/C8H12N2O2S2/c1-5(11)6(2)14-8-10-9-7(12-8)4-13-3/h6H,4H2,1-3H3/t6-/m0/s1
InChIKeyYXXCGTDVAWTGNI-LURJTMIESA-N
XLogP2.00
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butan-2-one with MolForge

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Related Compounds

ethyl 2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 60600465
2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 47132288
N-[(4-chlorophenyl)methyl]-2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 134010666
N-cyclopentyl-3-methyl-2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanamide
CID 78846605
(2R)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoate
CID 9484229
(2R)-1-(2-methyl-1H-indol-3-yl)-2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 37195672
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 42885579
6-[2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
CID 55477110
tert-butyl 2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 47132283
dimethyl-[[5-[(2R)-1-(methylamino)-1-oxopropan-2-yl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]azanium
CID 9377509
2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-pentan-3-ylpropanamide
CID 102630165
(2R)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 9484324

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butan-2-one?
The IUPAC name of (3S)-3-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butan-2-one (CID 95591919) is (3S)-3-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butan-2-one.
What is the SMILES notation for (3S)-3-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butan-2-one?
The canonical SMILES for (3S)-3-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butan-2-one is CSCc1nnc(S[C@@H](C)C(C)=O)o1.
What is the InChIKey of (3S)-3-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butan-2-one?
The InChIKey is YXXCGTDVAWTGNI-LURJTMIESA-N. The full InChI is InChI=1S/C8H12N2O2S2/c1-5(11)6(2)14-8-10-9-7(12-8)4-13-3/h6H,4H2,1-3H3/t6-/m0/s1.
What are the key properties of (3S)-3-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butan-2-one?
(3S)-3-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butan-2-one has a molecular weight of 232.33 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butan-2-one is sourced from PubChem (CID 95591919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).