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

C12H12F3NOS — CID 22620702

IUPAC3,3-dimethyl-7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one
SMILESCC1(C)SCc2cc(C(F)(F)F)ccc2NC1=O
InChIInChI=1S/C12H12F3NOS/c1-11(2)10(17)16-9-4-3-8(12(13,14)15)5-7(9)6-18-11/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyWSHYETWBUUFJHP-UHFFFAOYSA-N
MW275.30 g/mol
LogP3.67
Rot. Bonds

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

3,3-dimethyl-7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one (PubChem CID 22620702) has the molecular formula C12H12F3NOS and a molecular weight of 275.30 g/mol. Its IUPAC name is 3,3-dimethyl-7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one
PubChem CID22620702
Molecular FormulaC12H12F3NOS
Molecular Weight275.30 g/mol
Exact Mass275.06
IUPAC Name3,3-dimethyl-7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one
SMILESCC1(C)SCc2cc(C(F)(F)F)ccc2NC1=O
InChIInChI=1S/C12H12F3NOS/c1-11(2)10(17)16-9-4-3-8(12(13,14)15)5-7(9)6-18-11/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyWSHYETWBUUFJHP-UHFFFAOYSA-N
XLogP3.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one?
The IUPAC name of 3,3-dimethyl-7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one (CID 22620702) is 3,3-dimethyl-7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one.
What is the SMILES notation for 3,3-dimethyl-7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one?
The canonical SMILES for 3,3-dimethyl-7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one is CC1(C)SCc2cc(C(F)(F)F)ccc2NC1=O.
What is the InChIKey of 3,3-dimethyl-7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one?
The InChIKey is WSHYETWBUUFJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NOS/c1-11(2)10(17)16-9-4-3-8(12(13,14)15)5-7(9)6-18-11/h3-5H,6H2,1-2H3,(H,16,17).
What are the key properties of 3,3-dimethyl-7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one?
3,3-dimethyl-7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one has a molecular weight of 275.30 g/mol, XLogP of 3.67, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one is sourced from PubChem (CID 22620702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).