methyl 3-fluoro-4-oxothiane-3-carboxylate

C7H9FO3S — CID 105445777

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 Namemethyl 3-fluoro-4-oxothiane-3-carboxylate
PubChem CID105445777
Molecular FormulaC7H9FO3S
Molecular Weight192.21 g/mol
Exact Mass192.03
IUPAC Namemethyl 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
XLogP0.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4-oxothiane-3-carboxylate
CID 10374916
1,4-Anhydro-2,5-dideoxy-2-(methoxycarbonyl)-1-thiopent-3-ulose
CID 12658698
Methyl 4,5,5,5-tetrafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-3-oxo-4-(trifluoromethyl)pentanoate
CID 12642883
Methyl 3-methyl-4-oxothiane-3-carboxylate
CID 290023
Ethyl 4-oxotetrahydro-2H-thiopyran-3-carboxylate
CID 256936
Methyl 1,4-dioxothiane-3-carboxylate
CID 13253174
Methyl 4-fluoro-3-oxothiane-4-carboxylate
CID 105445776
Methyl 2-fluoro-3-oxo-3-(thian-4-yl)propanoate
CID 105475529
Methyl 2,2-difluoro-3-oxo-3-(thian-4-yl)propanoate
CID 105500140
Methyl 4-fluorothiane-3-carboxylate
CID 105530077
methyl (3R,4R)-4-fluorothiane-3-carboxylate
CID 105531159
methyl (3S,4R)-4-fluorothiane-3-carboxylate
CID 105531388

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).