methyl 3-fluoro-4-methylthiane-4-carboxylate

C8H13FO2S — CID 84772421

IUPACmethyl 3-fluoro-4-methylthiane-4-carboxylate
SMILESCOC(=O)C1(C)CCSCC1F
InChIInChI=1S/C8H13FO2S/c1-8(7(10)11-2)3-4-12-5-6(8)9/h6H,3-5H2,1-2H3
InChIKeyLSMRREWEPMOZFA-UHFFFAOYSA-N
MW192.25 g/mol
LogP1.64
Rot. Bonds1

About methyl 3-fluoro-4-methylthiane-4-carboxylate

methyl 3-fluoro-4-methylthiane-4-carboxylate (PubChem CID 84772421) has the molecular formula C8H13FO2S and a molecular weight of 192.25 g/mol. Its IUPAC name is methyl 3-fluoro-4-methylthiane-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-methylthiane-4-carboxylate
PubChem CID84772421
Molecular FormulaC8H13FO2S
Molecular Weight192.25 g/mol
Exact Mass192.06
IUPAC Namemethyl 3-fluoro-4-methylthiane-4-carboxylate
SMILESCOC(=O)C1(C)CCSCC1F
InChIInChI=1S/C8H13FO2S/c1-8(7(10)11-2)3-4-12-5-6(8)9/h6H,3-5H2,1-2H3
InChIKeyLSMRREWEPMOZFA-UHFFFAOYSA-N
XLogP1.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.25
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-methylthiane-4-carboxylate?
The IUPAC name of methyl 3-fluoro-4-methylthiane-4-carboxylate (CID 84772421) is methyl 3-fluoro-4-methylthiane-4-carboxylate.
What is the SMILES notation for methyl 3-fluoro-4-methylthiane-4-carboxylate?
The canonical SMILES for methyl 3-fluoro-4-methylthiane-4-carboxylate is COC(=O)C1(C)CCSCC1F.
What is the InChIKey of methyl 3-fluoro-4-methylthiane-4-carboxylate?
The InChIKey is LSMRREWEPMOZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FO2S/c1-8(7(10)11-2)3-4-12-5-6(8)9/h6H,3-5H2,1-2H3.
What are the key properties of methyl 3-fluoro-4-methylthiane-4-carboxylate?
methyl 3-fluoro-4-methylthiane-4-carboxylate has a molecular weight of 192.25 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-methylthiane-4-carboxylate is sourced from PubChem (CID 84772421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).