methyl 2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoate

C8H12N2O3S — CID 62255417

IUPACmethyl 2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoate
SMILESCOC(=O)C(C)CSc1nnc(C)o1
InChIInChI=1S/C8H12N2O3S/c1-5(7(11)12-3)4-14-8-10-9-6(2)13-8/h5H,4H2,1-3H3
InChIKeyPXKJMTPBUVIFEV-UHFFFAOYSA-N
MW216.26 g/mol
LogP1.28
Rot. Bonds4

About methyl 2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoate

methyl 2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoate (PubChem CID 62255417) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is methyl 2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoate
PubChem CID62255417
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Namemethyl 2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoate
SMILESCOC(=O)C(C)CSc1nnc(C)o1
InChIInChI=1S/C8H12N2O3S/c1-5(7(11)12-3)4-14-8-10-9-6(2)13-8/h5H,4H2,1-3H3
InChIKeyPXKJMTPBUVIFEV-UHFFFAOYSA-N
XLogP1.28
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)butanoate
CID 63033462
N'-hydroxy-2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanimidamide
CID 76937871
ethyl 3-hydroxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate
CID 82775944
(2S)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-2-amine
CID 104889207
2-(2,2-dimethoxyethylsulfanyl)-5-methyl-1,3,4-oxadiazole
CID 66221730
4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)butanamide
CID 55144942
methyl 2-(cyclopropylamino)-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate
CID 63033099
2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-propan-2-ylacetamide
CID 51432520
ethyl 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(propylamino)butanoate
CID 63035411
methyl 2-methyl-3-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]propanoate
CID 60969554
2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-methylpropyl)acetamide
CID 9373833
3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-phenylpropanoic acid
CID 63099998

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoate?
The IUPAC name of methyl 2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoate (CID 62255417) is methyl 2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoate.
What is the SMILES notation for methyl 2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoate?
The canonical SMILES for methyl 2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoate is COC(=O)C(C)CSc1nnc(C)o1.
What is the InChIKey of methyl 2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoate?
The InChIKey is PXKJMTPBUVIFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S/c1-5(7(11)12-3)4-14-8-10-9-6(2)13-8/h5H,4H2,1-3H3.
What are the key properties of methyl 2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoate?
methyl 2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoate has a molecular weight of 216.26 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoate is sourced from PubChem (CID 62255417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).