3-methyl-1,1-dioxo-6-(trifluoromethyl)-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one

C11H10F3NO3S — CID 115098357

IUPAC3-methyl-1,1-dioxo-6-(trifluoromethyl)-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one
SMILESCC1CS(=O)(=O)c2cccc(C(F)(F)F)c2NC1=O
InChIInChI=1S/C11H10F3NO3S/c1-6-5-19(17,18)8-4-2-3-7(11(12,13)14)9(8)15-10(6)16/h2-4,6H,5H2,1H3,(H,15,16)
InChIKeyYUWXMZVAAQOFQD-UHFFFAOYSA-N
MW293.27 g/mol
LogP2.07
Rot. Bonds

About 3-methyl-1,1-dioxo-6-(trifluoromethyl)-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one

3-methyl-1,1-dioxo-6-(trifluoromethyl)-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one (PubChem CID 115098357) has the molecular formula C11H10F3NO3S and a molecular weight of 293.27 g/mol. Its IUPAC name is 3-methyl-1,1-dioxo-6-(trifluoromethyl)-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one.

Molecular Properties

Compound Name3-methyl-1,1-dioxo-6-(trifluoromethyl)-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one
PubChem CID115098357
Molecular FormulaC11H10F3NO3S
Molecular Weight293.27 g/mol
Exact Mass293.03
IUPAC Name3-methyl-1,1-dioxo-6-(trifluoromethyl)-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one
SMILESCC1CS(=O)(=O)c2cccc(C(F)(F)F)c2NC1=O
InChIInChI=1S/C11H10F3NO3S/c1-6-5-19(17,18)8-4-2-3-7(11(12,13)14)9(8)15-10(6)16/h2-4,6H,5H2,1H3,(H,15,16)
InChIKeyYUWXMZVAAQOFQD-UHFFFAOYSA-N
XLogP2.07
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,1-dioxo-6-(trifluoromethyl)-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one?
The IUPAC name of 3-methyl-1,1-dioxo-6-(trifluoromethyl)-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one (CID 115098357) is 3-methyl-1,1-dioxo-6-(trifluoromethyl)-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one.
What is the SMILES notation for 3-methyl-1,1-dioxo-6-(trifluoromethyl)-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one?
The canonical SMILES for 3-methyl-1,1-dioxo-6-(trifluoromethyl)-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one is CC1CS(=O)(=O)c2cccc(C(F)(F)F)c2NC1=O.
What is the InChIKey of 3-methyl-1,1-dioxo-6-(trifluoromethyl)-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one?
The InChIKey is YUWXMZVAAQOFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO3S/c1-6-5-19(17,18)8-4-2-3-7(11(12,13)14)9(8)15-10(6)16/h2-4,6H,5H2,1H3,(H,15,16).
What are the key properties of 3-methyl-1,1-dioxo-6-(trifluoromethyl)-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one?
3-methyl-1,1-dioxo-6-(trifluoromethyl)-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one has a molecular weight of 293.27 g/mol, XLogP of 2.07, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,1-dioxo-6-(trifluoromethyl)-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one is sourced from PubChem (CID 115098357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).