(7R)-7-(2,5-difluorophenyl)-1,4-thiazepan-5-one

C11H11F2NOS — CID 124680747

IUPAC(7R)-7-(2,5-difluorophenyl)-1,4-thiazepan-5-one
SMILESO=C1C[C@H](c2cc(F)ccc2F)SCCN1
InChIInChI=1S/C11H11F2NOS/c12-7-1-2-9(13)8(5-7)10-6-11(15)14-3-4-16-10/h1-2,5,10H,3-4,6H2,(H,14,15)/t10-/m1/s1
InChIKeyXYRHVWMMLIQAFA-SNVBAGLBSA-N
MW243.28 g/mol
LogP2.26
Rot. Bonds1

About (7R)-7-(2,5-difluorophenyl)-1,4-thiazepan-5-one

(7R)-7-(2,5-difluorophenyl)-1,4-thiazepan-5-one (PubChem CID 124680747) has the molecular formula C11H11F2NOS and a molecular weight of 243.28 g/mol. Its IUPAC name is (7R)-7-(2,5-difluorophenyl)-1,4-thiazepan-5-one.

Molecular Properties

Compound Name(7R)-7-(2,5-difluorophenyl)-1,4-thiazepan-5-one
PubChem CID124680747
Molecular FormulaC11H11F2NOS
Molecular Weight243.28 g/mol
Exact Mass243.05
IUPAC Name(7R)-7-(2,5-difluorophenyl)-1,4-thiazepan-5-one
SMILESO=C1C[C@H](c2cc(F)ccc2F)SCCN1
InChIInChI=1S/C11H11F2NOS/c12-7-1-2-9(13)8(5-7)10-6-11(15)14-3-4-16-10/h1-2,5,10H,3-4,6H2,(H,14,15)/t10-/m1/s1
InChIKeyXYRHVWMMLIQAFA-SNVBAGLBSA-N
XLogP2.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7R)-7-(2,5-difluorophenyl)-1,4-thiazepan-5-one?
The IUPAC name of (7R)-7-(2,5-difluorophenyl)-1,4-thiazepan-5-one (CID 124680747) is (7R)-7-(2,5-difluorophenyl)-1,4-thiazepan-5-one.
What is the SMILES notation for (7R)-7-(2,5-difluorophenyl)-1,4-thiazepan-5-one?
The canonical SMILES for (7R)-7-(2,5-difluorophenyl)-1,4-thiazepan-5-one is O=C1C[C@H](c2cc(F)ccc2F)SCCN1.
What is the InChIKey of (7R)-7-(2,5-difluorophenyl)-1,4-thiazepan-5-one?
The InChIKey is XYRHVWMMLIQAFA-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H11F2NOS/c12-7-1-2-9(13)8(5-7)10-6-11(15)14-3-4-16-10/h1-2,5,10H,3-4,6H2,(H,14,15)/t10-/m1/s1.
What are the key properties of (7R)-7-(2,5-difluorophenyl)-1,4-thiazepan-5-one?
(7R)-7-(2,5-difluorophenyl)-1,4-thiazepan-5-one has a molecular weight of 243.28 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(2,5-difluorophenyl)-1,4-thiazepan-5-one is sourced from PubChem (CID 124680747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).