methyl 2-[1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-3-yl]sulfanylacetate

C13H19NO4S3 — CID 86264304

IUPACmethyl 2-[1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-3-yl]sulfanylacetate
SMILESCCc1ccc(S(=O)(=O)N2CCC(SCC(=O)OC)C2)s1
InChIInChI=1S/C13H19NO4S3/c1-3-10-4-5-13(20-10)21(16,17)14-7-6-11(8-14)19-9-12(15)18-2/h4-5,11H,3,6-9H2,1-2H3
InChIKeyVLCVJEXPQLCJAR-UHFFFAOYSA-N
MW349.50 g/mol
LogP1.98
Rot. Bonds6

About methyl 2-[1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-3-yl]sulfanylacetate

methyl 2-[1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-3-yl]sulfanylacetate (PubChem CID 86264304) has the molecular formula C13H19NO4S3 and a molecular weight of 349.50 g/mol. Its IUPAC name is methyl 2-[1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-3-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-3-yl]sulfanylacetate
PubChem CID86264304
Molecular FormulaC13H19NO4S3
Molecular Weight349.50 g/mol
Exact Mass349.05
IUPAC Namemethyl 2-[1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-3-yl]sulfanylacetate
SMILESCCc1ccc(S(=O)(=O)N2CCC(SCC(=O)OC)C2)s1
InChIInChI=1S/C13H19NO4S3/c1-3-10-4-5-13(20-10)21(16,17)14-7-6-11(8-14)19-9-12(15)18-2/h4-5,11H,3,6-9H2,1-2H3
InChIKeyVLCVJEXPQLCJAR-UHFFFAOYSA-N
XLogP1.98
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-3-yl]sulfanylacetate?
The IUPAC name of methyl 2-[1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-3-yl]sulfanylacetate (CID 86264304) is methyl 2-[1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-3-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-3-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-3-yl]sulfanylacetate is CCc1ccc(S(=O)(=O)N2CCC(SCC(=O)OC)C2)s1.
What is the InChIKey of methyl 2-[1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-3-yl]sulfanylacetate?
The InChIKey is VLCVJEXPQLCJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S3/c1-3-10-4-5-13(20-10)21(16,17)14-7-6-11(8-14)19-9-12(15)18-2/h4-5,11H,3,6-9H2,1-2H3.
What are the key properties of methyl 2-[1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-3-yl]sulfanylacetate?
methyl 2-[1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-3-yl]sulfanylacetate has a molecular weight of 349.50 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-3-yl]sulfanylacetate is sourced from PubChem (CID 86264304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).