methyl 5-fluoro-2-sulfanyl-1H-azepine-4-carboxylate

C8H8FNO2S — CID 118861732

IUPACmethyl 5-fluoro-2-sulfanyl-1H-azepine-4-carboxylate
SMILESCOC(=O)C1=C(F)C=CNC(S)=C1
InChIInChI=1S/C8H8FNO2S/c1-12-8(11)5-4-7(13)10-3-2-6(5)9/h2-4,10,13H,1H3
InChIKeyNUQOOZWKHJCHRW-UHFFFAOYSA-N
MW201.22 g/mol
LogP1.27
Rot. Bonds1

About methyl 5-fluoro-2-sulfanyl-1H-azepine-4-carboxylate

methyl 5-fluoro-2-sulfanyl-1H-azepine-4-carboxylate (PubChem CID 118861732) has the molecular formula C8H8FNO2S and a molecular weight of 201.22 g/mol. Its IUPAC name is methyl 5-fluoro-2-sulfanyl-1H-azepine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-fluoro-2-sulfanyl-1H-azepine-4-carboxylate
PubChem CID118861732
Molecular FormulaC8H8FNO2S
Molecular Weight201.22 g/mol
Exact Mass201.03
IUPAC Namemethyl 5-fluoro-2-sulfanyl-1H-azepine-4-carboxylate
SMILESCOC(=O)C1=C(F)C=CNC(S)=C1
InChIInChI=1S/C8H8FNO2S/c1-12-8(11)5-4-7(13)10-3-2-6(5)9/h2-4,10,13H,1H3
InChIKeyNUQOOZWKHJCHRW-UHFFFAOYSA-N
XLogP1.27
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-2-sulfanyl-1H-azepine-4-carboxylate?
The IUPAC name of methyl 5-fluoro-2-sulfanyl-1H-azepine-4-carboxylate (CID 118861732) is methyl 5-fluoro-2-sulfanyl-1H-azepine-4-carboxylate.
What is the SMILES notation for methyl 5-fluoro-2-sulfanyl-1H-azepine-4-carboxylate?
The canonical SMILES for methyl 5-fluoro-2-sulfanyl-1H-azepine-4-carboxylate is COC(=O)C1=C(F)C=CNC(S)=C1.
What is the InChIKey of methyl 5-fluoro-2-sulfanyl-1H-azepine-4-carboxylate?
The InChIKey is NUQOOZWKHJCHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FNO2S/c1-12-8(11)5-4-7(13)10-3-2-6(5)9/h2-4,10,13H,1H3.
What are the key properties of methyl 5-fluoro-2-sulfanyl-1H-azepine-4-carboxylate?
methyl 5-fluoro-2-sulfanyl-1H-azepine-4-carboxylate has a molecular weight of 201.22 g/mol, XLogP of 1.27, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-2-sulfanyl-1H-azepine-4-carboxylate is sourced from PubChem (CID 118861732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).