8-fluoro-3-methyl-1-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-one

C10H10FNO2S — CID 105357177

IUPAC8-fluoro-3-methyl-1-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-one
SMILESCC1CS(=O)c2cc(F)ccc2NC1=O
InChIInChI=1S/C10H10FNO2S/c1-6-5-15(14)9-4-7(11)2-3-8(9)12-10(6)13/h2-4,6H,5H2,1H3,(H,12,13)
InChIKeyVUNTVBLDBNPEEH-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.52
Rot. Bonds

About 8-fluoro-3-methyl-1-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-one

8-fluoro-3-methyl-1-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-one (PubChem CID 105357177) has the molecular formula C10H10FNO2S and a molecular weight of 227.26 g/mol. Its IUPAC name is 8-fluoro-3-methyl-1-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-one.

Molecular Properties

Compound Name8-fluoro-3-methyl-1-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-one
PubChem CID105357177
Molecular FormulaC10H10FNO2S
Molecular Weight227.26 g/mol
Exact Mass227.04
IUPAC Name8-fluoro-3-methyl-1-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-one
SMILESCC1CS(=O)c2cc(F)ccc2NC1=O
InChIInChI=1S/C10H10FNO2S/c1-6-5-15(14)9-4-7(11)2-3-8(9)12-10(6)13/h2-4,6H,5H2,1H3,(H,12,13)
InChIKeyVUNTVBLDBNPEEH-UHFFFAOYSA-N
XLogP1.52
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-3-methyl-1-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-one?
The IUPAC name of 8-fluoro-3-methyl-1-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-one (CID 105357177) is 8-fluoro-3-methyl-1-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-one.
What is the SMILES notation for 8-fluoro-3-methyl-1-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-one?
The canonical SMILES for 8-fluoro-3-methyl-1-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-one is CC1CS(=O)c2cc(F)ccc2NC1=O.
What is the InChIKey of 8-fluoro-3-methyl-1-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-one?
The InChIKey is VUNTVBLDBNPEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO2S/c1-6-5-15(14)9-4-7(11)2-3-8(9)12-10(6)13/h2-4,6H,5H2,1H3,(H,12,13).
What are the key properties of 8-fluoro-3-methyl-1-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-one?
8-fluoro-3-methyl-1-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-one has a molecular weight of 227.26 g/mol, XLogP of 1.52, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3-methyl-1-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-one is sourced from PubChem (CID 105357177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).