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

C9H10FNS — CID 10130247

IUPAC6-fluoro-2,3,4,5-tetrahydro-1,4-benzothiazepine
SMILESFc1cccc2c1CNCCS2
InChIInChI=1S/C9H10FNS/c10-8-2-1-3-9-7(8)6-11-4-5-12-9/h1-3,11H,4-6H2
InChIKeyYAZUSGHZMAPMQE-UHFFFAOYSA-N
MW183.25 g/mol
LogP2.02
Rot. Bonds

About 6-fluoro-2,3,4,5-tetrahydro-1,4-benzothiazepine

6-fluoro-2,3,4,5-tetrahydro-1,4-benzothiazepine (PubChem CID 10130247) has the molecular formula C9H10FNS and a molecular weight of 183.25 g/mol. Its IUPAC name is 6-fluoro-2,3,4,5-tetrahydro-1,4-benzothiazepine.

Molecular Properties

Compound Name6-fluoro-2,3,4,5-tetrahydro-1,4-benzothiazepine
PubChem CID10130247
Molecular FormulaC9H10FNS
Molecular Weight183.25 g/mol
Exact Mass183.05
IUPAC Name6-fluoro-2,3,4,5-tetrahydro-1,4-benzothiazepine
SMILESFc1cccc2c1CNCCS2
InChIInChI=1S/C9H10FNS/c10-8-2-1-3-9-7(8)6-11-4-5-12-9/h1-3,11H,4-6H2
InChIKeyYAZUSGHZMAPMQE-UHFFFAOYSA-N
XLogP2.02
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 ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2,3,4,5-tetrahydro-1,4-benzothiazepine?
The IUPAC name of 6-fluoro-2,3,4,5-tetrahydro-1,4-benzothiazepine (CID 10130247) is 6-fluoro-2,3,4,5-tetrahydro-1,4-benzothiazepine.
What is the SMILES notation for 6-fluoro-2,3,4,5-tetrahydro-1,4-benzothiazepine?
The canonical SMILES for 6-fluoro-2,3,4,5-tetrahydro-1,4-benzothiazepine is Fc1cccc2c1CNCCS2.
What is the InChIKey of 6-fluoro-2,3,4,5-tetrahydro-1,4-benzothiazepine?
The InChIKey is YAZUSGHZMAPMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNS/c10-8-2-1-3-9-7(8)6-11-4-5-12-9/h1-3,11H,4-6H2.
What are the key properties of 6-fluoro-2,3,4,5-tetrahydro-1,4-benzothiazepine?
6-fluoro-2,3,4,5-tetrahydro-1,4-benzothiazepine has a molecular weight of 183.25 g/mol, XLogP of 2.02, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2,3,4,5-tetrahydro-1,4-benzothiazepine is sourced from PubChem (CID 10130247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).