(5S)-7,9-difluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-ol

C10H10F2OS — CID 82887546

IUPAC(5S)-7,9-difluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
SMILESO[C@H]1CCSCc2c(F)cc(F)cc21
InChIInChI=1S/C10H10F2OS/c11-6-3-7-8(9(12)4-6)5-14-2-1-10(7)13/h3-4,10,13H,1-2,5H2/t10-/m0/s1
InChIKeyPIYOQKIVLNOCQS-JTQLQIEISA-N
MW216.25 g/mol
LogP2.64
Rot. Bonds

About (5S)-7,9-difluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-ol

(5S)-7,9-difluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-ol (PubChem CID 82887546) has the molecular formula C10H10F2OS and a molecular weight of 216.25 g/mol. Its IUPAC name is (5S)-7,9-difluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-ol.

Molecular Properties

Compound Name(5S)-7,9-difluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
PubChem CID82887546
Molecular FormulaC10H10F2OS
Molecular Weight216.25 g/mol
Exact Mass216.04
IUPAC Name(5S)-7,9-difluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
SMILESO[C@H]1CCSCc2c(F)cc(F)cc21
InChIInChI=1S/C10H10F2OS/c11-6-3-7-8(9(12)4-6)5-14-2-1-10(7)13/h3-4,10,13H,1-2,5H2/t10-/m0/s1
InChIKeyPIYOQKIVLNOCQS-JTQLQIEISA-N
XLogP2.64
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.25
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-7,9-difluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
The IUPAC name of (5S)-7,9-difluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-ol (CID 82887546) is (5S)-7,9-difluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-ol.
What is the SMILES notation for (5S)-7,9-difluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
The canonical SMILES for (5S)-7,9-difluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-ol is O[C@H]1CCSCc2c(F)cc(F)cc21.
What is the InChIKey of (5S)-7,9-difluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
The InChIKey is PIYOQKIVLNOCQS-JTQLQIEISA-N. The full InChI is InChI=1S/C10H10F2OS/c11-6-3-7-8(9(12)4-6)5-14-2-1-10(7)13/h3-4,10,13H,1-2,5H2/t10-/m0/s1.
What are the key properties of (5S)-7,9-difluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
(5S)-7,9-difluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-ol has a molecular weight of 216.25 g/mol, XLogP of 2.64, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7,9-difluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-ol is sourced from PubChem (CID 82887546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).