(3S)-3-methyl-7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one

C11H10F3NOS — CID 70074537

IUPAC(3S)-3-methyl-7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one
SMILESC[C@@H]1SCc2cc(C(F)(F)F)ccc2NC1=O
InChIInChI=1S/C11H10F3NOS/c1-6-10(16)15-9-3-2-8(11(12,13)14)4-7(9)5-17-6/h2-4,6H,5H2,1H3,(H,15,16)/t6-/m0/s1
InChIKeyKWDZDKITQWJWMJ-LURJTMIESA-N
MW261.27 g/mol
LogP3.28
Rot. Bonds

About (3S)-3-methyl-7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one

(3S)-3-methyl-7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one (PubChem CID 70074537) has the molecular formula C11H10F3NOS and a molecular weight of 261.27 g/mol. Its IUPAC name is (3S)-3-methyl-7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one.

Molecular Properties

Compound Name(3S)-3-methyl-7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one
PubChem CID70074537
Molecular FormulaC11H10F3NOS
Molecular Weight261.27 g/mol
Exact Mass261.04
IUPAC Name(3S)-3-methyl-7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one
SMILESC[C@@H]1SCc2cc(C(F)(F)F)ccc2NC1=O
InChIInChI=1S/C11H10F3NOS/c1-6-10(16)15-9-3-2-8(11(12,13)14)4-7(9)5-17-6/h2-4,6H,5H2,1H3,(H,15,16)/t6-/m0/s1
InChIKeyKWDZDKITQWJWMJ-LURJTMIESA-N
XLogP3.28
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 ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one?
The IUPAC name of (3S)-3-methyl-7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one (CID 70074537) is (3S)-3-methyl-7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one.
What is the SMILES notation for (3S)-3-methyl-7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one?
The canonical SMILES for (3S)-3-methyl-7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one is C[C@@H]1SCc2cc(C(F)(F)F)ccc2NC1=O.
What is the InChIKey of (3S)-3-methyl-7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one?
The InChIKey is KWDZDKITQWJWMJ-LURJTMIESA-N. The full InChI is InChI=1S/C11H10F3NOS/c1-6-10(16)15-9-3-2-8(11(12,13)14)4-7(9)5-17-6/h2-4,6H,5H2,1H3,(H,15,16)/t6-/m0/s1.
What are the key properties of (3S)-3-methyl-7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one?
(3S)-3-methyl-7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one has a molecular weight of 261.27 g/mol, XLogP of 3.28, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one is sourced from PubChem (CID 70074537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).