ethyl (3S)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]butanoate

C10H16N2O3S — CID 96550476

IUPACethyl (3S)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]butanoate
SMILESCCOC(=O)C[C@H](C)SCc1nnc(C)o1
InChIInChI=1S/C10H16N2O3S/c1-4-14-10(13)5-7(2)16-6-9-12-11-8(3)15-9/h7H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyWZANYPYOWAIIDZ-ZETCQYMHSA-N
MW244.32 g/mol
LogP1.95
Rot. Bonds6

About ethyl (3S)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]butanoate

ethyl (3S)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]butanoate (PubChem CID 96550476) has the molecular formula C10H16N2O3S and a molecular weight of 244.32 g/mol. Its IUPAC name is ethyl (3S)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]butanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]butanoate
PubChem CID96550476
Molecular FormulaC10H16N2O3S
Molecular Weight244.32 g/mol
Exact Mass244.09
IUPAC Nameethyl (3S)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]butanoate
SMILESCCOC(=O)C[C@H](C)SCc1nnc(C)o1
InChIInChI=1S/C10H16N2O3S/c1-4-14-10(13)5-7(2)16-6-9-12-11-8(3)15-9/h7H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyWZANYPYOWAIIDZ-ZETCQYMHSA-N
XLogP1.95
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-5-(propan-2-ylsulfanylmethyl)-1,3,4-oxadiazole
CID 110656410
2-(4-methoxybutan-2-ylsulfanylmethyl)-5-methyl-1,3,4-oxadiazole
CID 84587338
ethyl (3S)-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoate
CID 96550507
ethyl 3-hydroxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate
CID 82775944
ethyl (3S)-3-methylsulfanylbutanoate
CID 76961471
3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)butan-2-one
CID 15582700
ethyl 3-octylsulfanylbutanoate
CID 101473802
ethyl N-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate
CID 110320280
3-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butanoic acid
CID 66137386
ethyl 2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 60600465
2-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid
CID 82125128
ethyl 3-(3-methoxypropylsulfanyl)butanoate
CID 63856812

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]butanoate?
The IUPAC name of ethyl (3S)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]butanoate (CID 96550476) is ethyl (3S)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]butanoate.
What is the SMILES notation for ethyl (3S)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]butanoate?
The canonical SMILES for ethyl (3S)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]butanoate is CCOC(=O)C[C@H](C)SCc1nnc(C)o1.
What is the InChIKey of ethyl (3S)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]butanoate?
The InChIKey is WZANYPYOWAIIDZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H16N2O3S/c1-4-14-10(13)5-7(2)16-6-9-12-11-8(3)15-9/h7H,4-6H2,1-3H3/t7-/m0/s1.
What are the key properties of ethyl (3S)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]butanoate?
ethyl (3S)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]butanoate has a molecular weight of 244.32 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]butanoate is sourced from PubChem (CID 96550476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).