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

C9H11ClFNS — CID 50988618

IUPAC7-fluoro-2,3,4,5-tetrahydro-1,4-benzothiazepine;hydrochloride
SMILESCl.Fc1ccc2c(c1)CNCCS2
InChIInChI=1S/C9H10FNS.ClH/c10-8-1-2-9-7(5-8)6-11-3-4-12-9;/h1-2,5,11H,3-4,6H2;1H
InChIKeyXDUNWTIOKNRRTR-UHFFFAOYSA-N
MW219.71 g/mol
LogP2.44
Rot. Bonds

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

7-fluoro-2,3,4,5-tetrahydro-1,4-benzothiazepine;hydrochloride (PubChem CID 50988618) has the molecular formula C9H11ClFNS and a molecular weight of 219.71 g/mol. Its IUPAC name is 7-fluoro-2,3,4,5-tetrahydro-1,4-benzothiazepine;hydrochloride.

Molecular Properties

Compound Name7-fluoro-2,3,4,5-tetrahydro-1,4-benzothiazepine;hydrochloride
PubChem CID50988618
Molecular FormulaC9H11ClFNS
Molecular Weight219.71 g/mol
Exact Mass219.03
IUPAC Name7-fluoro-2,3,4,5-tetrahydro-1,4-benzothiazepine;hydrochloride
SMILESCl.Fc1ccc2c(c1)CNCCS2
InChIInChI=1S/C9H10FNS.ClH/c10-8-1-2-9-7(5-8)6-11-3-4-12-9;/h1-2,5,11H,3-4,6H2;1H
InChIKeyXDUNWTIOKNRRTR-UHFFFAOYSA-N
XLogP2.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.71
LogP ≤ 52.44
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-1,4-benzothiazepine;hydrochloride?
The IUPAC name of 7-fluoro-2,3,4,5-tetrahydro-1,4-benzothiazepine;hydrochloride (CID 50988618) is 7-fluoro-2,3,4,5-tetrahydro-1,4-benzothiazepine;hydrochloride.
What is the SMILES notation for 7-fluoro-2,3,4,5-tetrahydro-1,4-benzothiazepine;hydrochloride?
The canonical SMILES for 7-fluoro-2,3,4,5-tetrahydro-1,4-benzothiazepine;hydrochloride is Cl.Fc1ccc2c(c1)CNCCS2.
What is the InChIKey of 7-fluoro-2,3,4,5-tetrahydro-1,4-benzothiazepine;hydrochloride?
The InChIKey is XDUNWTIOKNRRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNS.ClH/c10-8-1-2-9-7(5-8)6-11-3-4-12-9;/h1-2,5,11H,3-4,6H2;1H.
What are the key properties of 7-fluoro-2,3,4,5-tetrahydro-1,4-benzothiazepine;hydrochloride?
7-fluoro-2,3,4,5-tetrahydro-1,4-benzothiazepine;hydrochloride has a molecular weight of 219.71 g/mol, XLogP of 2.44, 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-1,4-benzothiazepine;hydrochloride is sourced from PubChem (CID 50988618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).