Tert-butyl 5-methoxy-2-(1-oxothian-4-yl)imidazole-1-carboxylate

Name: Tert-butyl 5-methoxy-2-(1-oxothian-4-yl)imidazole-1-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₄H₂₂N₂O₄S — CID 153438038

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

IUPACtert-butyl 5-methoxy-2-(1-oxothian-4-yl)imidazole-1-carboxylate

SMILESCOc1cnc(C2CCS(=O)CC2)n1C(=O)OC(C)(C)C

InChIInChI=1S/C14H22N2O4S/c1-14(2,3)20-13(17)16-11(19-4)9-15-12(16)10-5-7-21(18)8-6-10/h9-10H,5-8H2,1-4H3

InChIKeyPCGBAHSLAOCVOU-UHFFFAOYSA-N

MW314.41 g/mol

LogP2.30

Rot. Bonds2

About Tert-butyl 5-methoxy-2-(1-oxothian-4-yl)imidazole-1-carboxylate

Tert-butyl 5-methoxy-2-(1-oxothian-4-yl)imidazole-1-carboxylate (PubChem CID 153438038) has the molecular formula C₁₄H₂₂N₂O₄S and a molecular weight of 314.41 g/mol. Its IUPAC name is tert-butyl 5-methoxy-2-(1-oxothian-4-yl)imidazole-1-carboxylate.

Molecular Properties

Compound Name	Tert-butyl 5-methoxy-2-(1-oxothian-4-yl)imidazole-1-carboxylate
PubChem CID	153438038
Molecular Formula	C₁₄H₂₂N₂O₄S
Molecular Weight	314.41 g/mol
Exact Mass	314.13
IUPAC Name	tert-butyl 5-methoxy-2-(1-oxothian-4-yl)imidazole-1-carboxylate
SMILES	COc1cnc(C2CCS(=O)CC2)n1C(=O)OC(C)(C)C
InChI	InChI=1S/C14H22N2O4S/c1-14(2,3)20-13(17)16-11(19-4)9-15-12(16)10-5-7-21(18)8-6-10/h9-10H,5-8H2,1-4H3
InChIKey	PCGBAHSLAOCVOU-UHFFFAOYSA-N
XLogP	2.30
TPSA	70.42 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	2
Heavy Atoms	21
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	314.41
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 5-methoxy-2-(1-oxothian-4-yl)imidazole-1-carboxylate?

The IUPAC name of Tert-butyl 5-methoxy-2-(1-oxothian-4-yl)imidazole-1-carboxylate (CID 153438038) is tert-butyl 5-methoxy-2-(1-oxothian-4-yl)imidazole-1-carboxylate.

What is the SMILES notation for Tert-butyl 5-methoxy-2-(1-oxothian-4-yl)imidazole-1-carboxylate?

The canonical SMILES for Tert-butyl 5-methoxy-2-(1-oxothian-4-yl)imidazole-1-carboxylate is COc1cnc(C2CCS(=O)CC2)n1C(=O)OC(C)(C)C.

What is the InChIKey of Tert-butyl 5-methoxy-2-(1-oxothian-4-yl)imidazole-1-carboxylate?

The InChIKey is PCGBAHSLAOCVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-14(2,3)20-13(17)16-11(19-4)9-15-12(16)10-5-7-21(18)8-6-10/h9-10H,5-8H2,1-4H3.

What are the key properties of Tert-butyl 5-methoxy-2-(1-oxothian-4-yl)imidazole-1-carboxylate?

Tert-butyl 5-methoxy-2-(1-oxothian-4-yl)imidazole-1-carboxylate has a molecular weight of 314.41 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 5-methoxy-2-(1-oxothian-4-yl)imidazole-1-carboxylate is sourced from PubChem (CID 153438038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 153438038 — identifiers, structure, computed properties (public domain)

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