3-methyl-8-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one

C11H10F3NOS — CID 115098538

IUPAC3-methyl-8-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCC1CSc2cc(C(F)(F)F)ccc2NC1=O
InChIInChI=1S/C11H10F3NOS/c1-6-5-17-9-4-7(11(12,13)14)2-3-8(9)15-10(6)16/h2-4,6H,5H2,1H3,(H,15,16)
InChIKeyMOCSKWJOYOOGNN-UHFFFAOYSA-N
MW261.27 g/mol
LogP3.39
Rot. Bonds

About 3-methyl-8-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one

3-methyl-8-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 115098538) has the molecular formula C11H10F3NOS and a molecular weight of 261.27 g/mol. Its IUPAC name is 3-methyl-8-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name3-methyl-8-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID115098538
Molecular FormulaC11H10F3NOS
Molecular Weight261.27 g/mol
Exact Mass261.04
IUPAC Name3-methyl-8-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCC1CSc2cc(C(F)(F)F)ccc2NC1=O
InChIInChI=1S/C11H10F3NOS/c1-6-5-17-9-4-7(11(12,13)14)2-3-8(9)15-10(6)16/h2-4,6H,5H2,1H3,(H,15,16)
InChIKeyMOCSKWJOYOOGNN-UHFFFAOYSA-N
XLogP3.39
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of 3-methyl-8-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 115098538) is 3-methyl-8-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for 3-methyl-8-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for 3-methyl-8-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one is CC1CSc2cc(C(F)(F)F)ccc2NC1=O.
What is the InChIKey of 3-methyl-8-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is MOCSKWJOYOOGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NOS/c1-6-5-17-9-4-7(11(12,13)14)2-3-8(9)15-10(6)16/h2-4,6H,5H2,1H3,(H,15,16).
What are the key properties of 3-methyl-8-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
3-methyl-8-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 261.27 g/mol, XLogP of 3.39, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 115098538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).