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

C10H8F3NOS — CID 22146611

IUPAC7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one
SMILESO=C1CSCc2cc(C(F)(F)F)ccc2N1
InChIInChI=1S/C10H8F3NOS/c11-10(12,13)7-1-2-8-6(3-7)4-16-5-9(15)14-8/h1-3H,4-5H2,(H,14,15)
InChIKeyVNXWIRMGZVRPNT-UHFFFAOYSA-N
MW247.24 g/mol
LogP2.89
Rot. Bonds

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

7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one (PubChem CID 22146611) has the molecular formula C10H8F3NOS and a molecular weight of 247.24 g/mol. Its IUPAC name is 7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one.

Molecular Properties

Compound Name7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one
PubChem CID22146611
Molecular FormulaC10H8F3NOS
Molecular Weight247.24 g/mol
Exact Mass247.03
IUPAC Name7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one
SMILESO=C1CSCc2cc(C(F)(F)F)ccc2N1
InChIInChI=1S/C10H8F3NOS/c11-10(12,13)7-1-2-8-6(3-7)4-16-5-9(15)14-8/h1-3H,4-5H2,(H,14,15)
InChIKeyVNXWIRMGZVRPNT-UHFFFAOYSA-N
XLogP2.89
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.24
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one?
The IUPAC name of 7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one (CID 22146611) is 7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one.
What is the SMILES notation for 7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one?
The canonical SMILES for 7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one is O=C1CSCc2cc(C(F)(F)F)ccc2N1.
What is the InChIKey of 7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one?
The InChIKey is VNXWIRMGZVRPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NOS/c11-10(12,13)7-1-2-8-6(3-7)4-16-5-9(15)14-8/h1-3H,4-5H2,(H,14,15).
What are the key properties of 7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one?
7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one has a molecular weight of 247.24 g/mol, XLogP of 2.89, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one is sourced from PubChem (CID 22146611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).