7-fluoro-2,3,4,5-tetrahydro-1,5-benzothiazepine

C9H10FNS — CID 22036736

IUPAC7-fluoro-2,3,4,5-tetrahydro-1,5-benzothiazepine
SMILESFc1ccc2c(c1)NCCCS2
InChIInChI=1S/C9H10FNS/c10-7-2-3-9-8(6-7)11-4-1-5-12-9/h2-3,6,11H,1,4-5H2
InChIKeyPGXOPLPDWBIBGG-UHFFFAOYSA-N
MW183.25 g/mol
LogP2.73
Rot. Bonds

About 7-fluoro-2,3,4,5-tetrahydro-1,5-benzothiazepine

7-fluoro-2,3,4,5-tetrahydro-1,5-benzothiazepine (PubChem CID 22036736) has the molecular formula C9H10FNS and a molecular weight of 183.25 g/mol. Its IUPAC name is 7-fluoro-2,3,4,5-tetrahydro-1,5-benzothiazepine.

Molecular Properties

Compound Name7-fluoro-2,3,4,5-tetrahydro-1,5-benzothiazepine
PubChem CID22036736
Molecular FormulaC9H10FNS
Molecular Weight183.25 g/mol
Exact Mass183.05
IUPAC Name7-fluoro-2,3,4,5-tetrahydro-1,5-benzothiazepine
SMILESFc1ccc2c(c1)NCCCS2
InChIInChI=1S/C9H10FNS/c10-7-2-3-9-8(6-7)11-4-1-5-12-9/h2-3,6,11H,1,4-5H2
InChIKeyPGXOPLPDWBIBGG-UHFFFAOYSA-N
XLogP2.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2,3,4,5-tetrahydro-1,5-benzothiazepine?
The IUPAC name of 7-fluoro-2,3,4,5-tetrahydro-1,5-benzothiazepine (CID 22036736) is 7-fluoro-2,3,4,5-tetrahydro-1,5-benzothiazepine.
What is the SMILES notation for 7-fluoro-2,3,4,5-tetrahydro-1,5-benzothiazepine?
The canonical SMILES for 7-fluoro-2,3,4,5-tetrahydro-1,5-benzothiazepine is Fc1ccc2c(c1)NCCCS2.
What is the InChIKey of 7-fluoro-2,3,4,5-tetrahydro-1,5-benzothiazepine?
The InChIKey is PGXOPLPDWBIBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNS/c10-7-2-3-9-8(6-7)11-4-1-5-12-9/h2-3,6,11H,1,4-5H2.
What are the key properties of 7-fluoro-2,3,4,5-tetrahydro-1,5-benzothiazepine?
7-fluoro-2,3,4,5-tetrahydro-1,5-benzothiazepine has a molecular weight of 183.25 g/mol, XLogP of 2.73, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2,3,4,5-tetrahydro-1,5-benzothiazepine is sourced from PubChem (CID 22036736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).