Methyl 3-fluoro-4-oxothiane-3-carboxylate

Name: Methyl 3-fluoro-4-oxothiane-3-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₇H₉FO₃S — CID 105445777

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

IUPACmethyl 3-fluoro-4-oxothiane-3-carboxylate

SMILESCOC(=O)C1(F)CSCCC1=O

InChIInChI=1S/C7H9FO3S/c1-11-6(10)7(8)4-12-3-2-5(7)9/h2-4H2,1H3

InChIKeyOYZJQJODNLPHLG-UHFFFAOYSA-N

MW192.21 g/mol

LogP0.57

Rot. Bonds1

About Methyl 3-fluoro-4-oxothiane-3-carboxylate

Methyl 3-fluoro-4-oxothiane-3-carboxylate (PubChem CID 105445777) has the molecular formula C₇H₉FO₃S and a molecular weight of 192.21 g/mol. Its IUPAC name is methyl 3-fluoro-4-oxothiane-3-carboxylate.

Molecular Properties

Compound Name	Methyl 3-fluoro-4-oxothiane-3-carboxylate
PubChem CID	105445777
Molecular Formula	C₇H₉FO₃S
Molecular Weight	192.21 g/mol
Exact Mass	192.03
IUPAC Name	methyl 3-fluoro-4-oxothiane-3-carboxylate
SMILES	COC(=O)C1(F)CSCCC1=O
InChI	InChI=1S/C7H9FO3S/c1-11-6(10)7(8)4-12-3-2-5(7)9/h2-4H2,1H3
InChIKey	OYZJQJODNLPHLG-UHFFFAOYSA-N
XLogP	0.57
TPSA	43.37 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	1
Heavy Atoms	12
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	192.21
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl 3-fluoro-4-oxothiane-3-carboxylate?

The IUPAC name of Methyl 3-fluoro-4-oxothiane-3-carboxylate (CID 105445777) is methyl 3-fluoro-4-oxothiane-3-carboxylate.

What is the SMILES notation for Methyl 3-fluoro-4-oxothiane-3-carboxylate?

The canonical SMILES for Methyl 3-fluoro-4-oxothiane-3-carboxylate is COC(=O)C1(F)CSCCC1=O.

What is the InChIKey of Methyl 3-fluoro-4-oxothiane-3-carboxylate?

The InChIKey is OYZJQJODNLPHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FO3S/c1-11-6(10)7(8)4-12-3-2-5(7)9/h2-4H2,1H3.

What are the key properties of Methyl 3-fluoro-4-oxothiane-3-carboxylate?

Methyl 3-fluoro-4-oxothiane-3-carboxylate has a molecular weight of 192.21 g/mol, XLogP of 0.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 3-fluoro-4-oxothiane-3-carboxylate is sourced from PubChem (CID 105445777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 105445777 — identifiers, structure, computed properties (public domain)

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