Methyl 2,3,4,5,7,7a-hexahydro-1H-thiopyrano[3,4-b]pyrrole-3a-carboxylate

Name: Methyl 2,3,4,5,7,7a-hexahydro-1H-thiopyrano[3,4-b]pyrrole-3a-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₉H₁₅NO₂S — CID 105453849

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACmethyl 2,3,4,5,7,7a-hexahydro-1H-thiopyrano[3,4-b]pyrrole-3a-carboxylate

SMILESCOC(=O)C12CCNC1CSCC2

InChIInChI=1S/C9H15NO2S/c1-12-8(11)9-2-4-10-7(9)6-13-5-3-9/h7,10H,2-6H2,1H3

InChIKeyVSIZRKUCDMSUOU-UHFFFAOYSA-N

MW201.29 g/mol

LogP0.64

Rot. Bonds1

About Methyl 2,3,4,5,7,7a-hexahydro-1H-thiopyrano[3,4-b]pyrrole-3a-carboxylate

Methyl 2,3,4,5,7,7a-hexahydro-1H-thiopyrano[3,4-b]pyrrole-3a-carboxylate (PubChem CID 105453849) has the molecular formula C₉H₁₅NO₂S and a molecular weight of 201.29 g/mol. Its IUPAC name is methyl 2,3,4,5,7,7a-hexahydro-1H-thiopyrano[3,4-b]pyrrole-3a-carboxylate.

Molecular Properties

Compound Name	Methyl 2,3,4,5,7,7a-hexahydro-1H-thiopyrano[3,4-b]pyrrole-3a-carboxylate
PubChem CID	105453849
Molecular Formula	C₉H₁₅NO₂S
Molecular Weight	201.29 g/mol
Exact Mass	201.08
IUPAC Name	methyl 2,3,4,5,7,7a-hexahydro-1H-thiopyrano[3,4-b]pyrrole-3a-carboxylate
SMILES	COC(=O)C12CCNC1CSCC2
InChI	InChI=1S/C9H15NO2S/c1-12-8(11)9-2-4-10-7(9)6-13-5-3-9/h7,10H,2-6H2,1H3
InChIKey	VSIZRKUCDMSUOU-UHFFFAOYSA-N
XLogP	0.64
TPSA	38.33 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	1
Heavy Atoms	13
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	201.29
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of Methyl 2,3,4,5,7,7a-hexahydro-1H-thiopyrano[3,4-b]pyrrole-3a-carboxylate?

The IUPAC name of Methyl 2,3,4,5,7,7a-hexahydro-1H-thiopyrano[3,4-b]pyrrole-3a-carboxylate (CID 105453849) is methyl 2,3,4,5,7,7a-hexahydro-1H-thiopyrano[3,4-b]pyrrole-3a-carboxylate.

What is the SMILES notation for Methyl 2,3,4,5,7,7a-hexahydro-1H-thiopyrano[3,4-b]pyrrole-3a-carboxylate?

The canonical SMILES for Methyl 2,3,4,5,7,7a-hexahydro-1H-thiopyrano[3,4-b]pyrrole-3a-carboxylate is COC(=O)C12CCNC1CSCC2.

What is the InChIKey of Methyl 2,3,4,5,7,7a-hexahydro-1H-thiopyrano[3,4-b]pyrrole-3a-carboxylate?

The InChIKey is VSIZRKUCDMSUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S/c1-12-8(11)9-2-4-10-7(9)6-13-5-3-9/h7,10H,2-6H2,1H3.

What are the key properties of Methyl 2,3,4,5,7,7a-hexahydro-1H-thiopyrano[3,4-b]pyrrole-3a-carboxylate?

Methyl 2,3,4,5,7,7a-hexahydro-1H-thiopyrano[3,4-b]pyrrole-3a-carboxylate has a molecular weight of 201.29 g/mol, XLogP of 0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2,3,4,5,7,7a-hexahydro-1H-thiopyrano[3,4-b]pyrrole-3a-carboxylate is sourced from PubChem (CID 105453849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 105453849 — identifiers, structure, computed properties (public domain)

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