methyl 1-(4-methylsulfanylphenyl)sulfonylpyrrolidine-2-carboxylate

C13H17NO4S2 — CID 135043570

IUPACmethyl 1-(4-methylsulfanylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C13H17NO4S2/c1-18-13(15)12-4-3-9-14(12)20(16,17)11-7-5-10(19-2)6-8-11/h5-8,12H,3-4,9H2,1-2H3
InChIKeyUJISHGNYRVSMDV-UHFFFAOYSA-N
MW315.42 g/mol
LogP1.73
Rot. Bonds4

About methyl 1-(4-methylsulfanylphenyl)sulfonylpyrrolidine-2-carboxylate

methyl 1-(4-methylsulfanylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 135043570) has the molecular formula C13H17NO4S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is methyl 1-(4-methylsulfanylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methylsulfanylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID135043570
Molecular FormulaC13H17NO4S2
Molecular Weight315.42 g/mol
Exact Mass315.06
IUPAC Namemethyl 1-(4-methylsulfanylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C13H17NO4S2/c1-18-13(15)12-4-3-9-14(12)20(16,17)11-7-5-10(19-2)6-8-11/h5-8,12H,3-4,9H2,1-2H3
InChIKeyUJISHGNYRVSMDV-UHFFFAOYSA-N
XLogP1.73
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-methylsulfanylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(4-methylsulfanylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 135043570) is methyl 1-(4-methylsulfanylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(4-methylsulfanylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(4-methylsulfanylphenyl)sulfonylpyrrolidine-2-carboxylate is COC(=O)C1CCCN1S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of methyl 1-(4-methylsulfanylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is UJISHGNYRVSMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S2/c1-18-13(15)12-4-3-9-14(12)20(16,17)11-7-5-10(19-2)6-8-11/h5-8,12H,3-4,9H2,1-2H3.
What are the key properties of methyl 1-(4-methylsulfanylphenyl)sulfonylpyrrolidine-2-carboxylate?
methyl 1-(4-methylsulfanylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 315.42 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methylsulfanylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 135043570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).