S-[[1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C14H17NO4S2 — CID 168667788

IUPACS-[[1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(Cc2scc3c2OCCO3)C1
InChIInChI=1S/C14H17NO4S2/c1-9(16)20-7-10-4-13(17)15(5-10)6-12-14-11(8-21-12)18-2-3-19-14/h8,10H,2-7H2,1H3
InChIKeyBVNFDUHYCQVKIG-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.15
Rot. Bonds4

About S-[[1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168667788) has the molecular formula C14H17NO4S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is S-[[1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168667788
Molecular FormulaC14H17NO4S2
Molecular Weight327.43 g/mol
Exact Mass327.06
IUPAC NameS-[[1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(Cc2scc3c2OCCO3)C1
InChIInChI=1S/C14H17NO4S2/c1-9(16)20-7-10-4-13(17)15(5-10)6-12-14-11(8-21-12)18-2-3-19-14/h8,10H,2-7H2,1H3
InChIKeyBVNFDUHYCQVKIG-UHFFFAOYSA-N
XLogP2.15
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[[5-oxo-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168667854
S-[[1-(furan-3-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667851
S-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667330
S-[[1-[(2-aminophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667773
S-[[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666934
S-[[5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]methyl] ethanethioate
CID 168667757
1-[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethyl]-4-hydroxypyrrolidin-2-one
CID 168702945
S-[[1-[(3-methyl-2-pyridinyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667374
S-[[1-[(2-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666875
S-[[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667718
S-[[1-(2,2-diphenylethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667531
S-[[1-[(4-methylsulfonylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666966

Frequently Asked Questions

What is the IUPAC name of S-[[1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168667788) is S-[[1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(Cc2scc3c2OCCO3)C1.
What is the InChIKey of S-[[1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is BVNFDUHYCQVKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S2/c1-9(16)20-7-10-4-13(17)15(5-10)6-12-14-11(8-21-12)18-2-3-19-14/h8,10H,2-7H2,1H3.
What are the key properties of S-[[1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 327.43 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168667788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).