methyl 5-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]thiophene-2-carboxylate

C12H17NO5S2 — CID 168792444

IUPACmethyl 5-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(S(C)(=O)=NC(=O)OC(C)(C)C)s1
InChIInChI=1S/C12H17NO5S2/c1-12(2,3)18-11(15)13-20(5,16)9-7-6-8(19-9)10(14)17-4/h6-7H,1-5H3
InChIKeyZFSZPXAJKZTUDZ-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.93
Rot. Bonds2

About methyl 5-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]thiophene-2-carboxylate

methyl 5-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]thiophene-2-carboxylate (PubChem CID 168792444) has the molecular formula C12H17NO5S2 and a molecular weight of 319.40 g/mol. Its IUPAC name is methyl 5-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]thiophene-2-carboxylate
PubChem CID168792444
Molecular FormulaC12H17NO5S2
Molecular Weight319.40 g/mol
Exact Mass319.05
IUPAC Namemethyl 5-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(S(C)(=O)=NC(=O)OC(C)(C)C)s1
InChIInChI=1S/C12H17NO5S2/c1-12(2,3)18-11(15)13-20(5,16)9-7-6-8(19-9)10(14)17-4/h6-7H,1-5H3
InChIKeyZFSZPXAJKZTUDZ-UHFFFAOYSA-N
XLogP2.93
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]thiophene-2-carboxylate (CID 168792444) is methyl 5-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]thiophene-2-carboxylate is COC(=O)c1ccc(S(C)(=O)=NC(=O)OC(C)(C)C)s1.
What is the InChIKey of methyl 5-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]thiophene-2-carboxylate?
The InChIKey is ZFSZPXAJKZTUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S2/c1-12(2,3)18-11(15)13-20(5,16)9-7-6-8(19-9)10(14)17-4/h6-7H,1-5H3.
What are the key properties of methyl 5-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]thiophene-2-carboxylate?
methyl 5-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]thiophene-2-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]thiophene-2-carboxylate is sourced from PubChem (CID 168792444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).