methyl 2-(sulfanylmethyl)-1,3-oxazole-4-carboxylate

C6H7NO3S — CID 165481835

IUPACmethyl 2-(sulfanylmethyl)-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(CS)n1
InChIInChI=1S/C6H7NO3S/c1-9-6(8)4-2-10-5(3-11)7-4/h2,11H,3H2,1H3
InChIKeyAIXHOCMSMMDIRN-UHFFFAOYSA-N
MW173.19 g/mol
LogP0.89
Rot. Bonds2

About methyl 2-(sulfanylmethyl)-1,3-oxazole-4-carboxylate

methyl 2-(sulfanylmethyl)-1,3-oxazole-4-carboxylate (PubChem CID 165481835) has the molecular formula C6H7NO3S and a molecular weight of 173.19 g/mol. Its IUPAC name is methyl 2-(sulfanylmethyl)-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(sulfanylmethyl)-1,3-oxazole-4-carboxylate
PubChem CID165481835
Molecular FormulaC6H7NO3S
Molecular Weight173.19 g/mol
Exact Mass173.01
IUPAC Namemethyl 2-(sulfanylmethyl)-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(CS)n1
InChIInChI=1S/C6H7NO3S/c1-9-6(8)4-2-10-5(3-11)7-4/h2,11H,3H2,1H3
InChIKeyAIXHOCMSMMDIRN-UHFFFAOYSA-N
XLogP0.89
TPSA52.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(methylsulfonylmethyl)-1,3-oxazole-4-carboxylate
CID 122673312
methyl 2-[(tert-butylamino)methyl]-1,3-oxazole-4-carboxylate
CID 42656277
methyl 2-[2-(methylamino)propyl]-1,3-oxazole-4-carboxylate
CID 105451384
ethane;methyl 2-benzyl-1,3-oxazole-4-carboxylate
CID 91273560
methyl 2-[[butanoyl(propyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 3434185
methyl 2-[[3,3-dimethylbutanoyl(propyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 5138437
methyl 2-[[3-methylbutanoyl(propan-2-yl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 810736
methyl 2-(pyrrolidin-2-ylmethyl)-1,3-oxazole-4-carboxylate
CID 105463941
methyl 2-[[hexanoyl(propan-2-yl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 3417684
methyl 2-tetradecoxy-1,3-oxazole-4-carboxylate
CID 169131542
methyl 2-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)oxymethyl]-1,3-oxazole-4-carboxylate
CID 167977991
ethyl 2-[(2-methoxyethylamino)methyl]-1,3-oxazole-4-carboxylate
CID 44516087

Frequently Asked Questions

What is the IUPAC name of methyl 2-(sulfanylmethyl)-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-(sulfanylmethyl)-1,3-oxazole-4-carboxylate (CID 165481835) is methyl 2-(sulfanylmethyl)-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-(sulfanylmethyl)-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-(sulfanylmethyl)-1,3-oxazole-4-carboxylate is COC(=O)c1coc(CS)n1.
What is the InChIKey of methyl 2-(sulfanylmethyl)-1,3-oxazole-4-carboxylate?
The InChIKey is AIXHOCMSMMDIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3S/c1-9-6(8)4-2-10-5(3-11)7-4/h2,11H,3H2,1H3.
What are the key properties of methyl 2-(sulfanylmethyl)-1,3-oxazole-4-carboxylate?
methyl 2-(sulfanylmethyl)-1,3-oxazole-4-carboxylate has a molecular weight of 173.19 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(sulfanylmethyl)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 165481835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).