8a-chloro-7-fluoro-2,3,4,4a-tetrahydro-1,4-benzothiazine

C8H9ClFNS — CID 71595866

IUPAC8a-chloro-7-fluoro-2,3,4,4a-tetrahydro-1,4-benzothiazine
SMILESFC1=CC2(Cl)SCCNC2C=C1
InChIInChI=1S/C8H9ClFNS/c9-8-5-6(10)1-2-7(8)11-3-4-12-8/h1-2,5,7,11H,3-4H2
InChIKeyIAENHQFFIVPWBN-UHFFFAOYSA-N
MW205.69 g/mol
LogP2.05
Rot. Bonds

About 8a-chloro-7-fluoro-2,3,4,4a-tetrahydro-1,4-benzothiazine

8a-chloro-7-fluoro-2,3,4,4a-tetrahydro-1,4-benzothiazine (PubChem CID 71595866) has the molecular formula C8H9ClFNS and a molecular weight of 205.69 g/mol. Its IUPAC name is 8a-chloro-7-fluoro-2,3,4,4a-tetrahydro-1,4-benzothiazine.

Molecular Properties

Compound Name8a-chloro-7-fluoro-2,3,4,4a-tetrahydro-1,4-benzothiazine
PubChem CID71595866
Molecular FormulaC8H9ClFNS
Molecular Weight205.69 g/mol
Exact Mass205.01
IUPAC Name8a-chloro-7-fluoro-2,3,4,4a-tetrahydro-1,4-benzothiazine
SMILESFC1=CC2(Cl)SCCNC2C=C1
InChIInChI=1S/C8H9ClFNS/c9-8-5-6(10)1-2-7(8)11-3-4-12-8/h1-2,5,7,11H,3-4H2
InChIKeyIAENHQFFIVPWBN-UHFFFAOYSA-N
XLogP2.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.69
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-chloro-7-fluoro-3,4,4a,8a-tetrahydro-2H-1,4-benzothiazine
CID 71594840
8a-Chloro-7-fluoro-4,4a-dihydro-1,4-benzothiazin-3-one
CID 71594879
8-chloro-7-fluoro-3,4,4a,8a-tetrahydro-2H-1,4-benzothiazine
CID 71595443
3,4,4a,5-tetrahydro-2H-1,4-benzothiazine
CID 21873687
5a,9a,10,10a-tetrahydro-1H-phenothiazine
CID 122447896
3,4,4a,8a-tetrahydro-2H-1,4-benzothiazine
CID 139448436
5a,9a,10,10a-tetrahydro-4aH-phenothiazine
CID 176371431

Frequently Asked Questions

What is the IUPAC name of 8a-chloro-7-fluoro-2,3,4,4a-tetrahydro-1,4-benzothiazine?
The IUPAC name of 8a-chloro-7-fluoro-2,3,4,4a-tetrahydro-1,4-benzothiazine (CID 71595866) is 8a-chloro-7-fluoro-2,3,4,4a-tetrahydro-1,4-benzothiazine.
What is the SMILES notation for 8a-chloro-7-fluoro-2,3,4,4a-tetrahydro-1,4-benzothiazine?
The canonical SMILES for 8a-chloro-7-fluoro-2,3,4,4a-tetrahydro-1,4-benzothiazine is FC1=CC2(Cl)SCCNC2C=C1.
What is the InChIKey of 8a-chloro-7-fluoro-2,3,4,4a-tetrahydro-1,4-benzothiazine?
The InChIKey is IAENHQFFIVPWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClFNS/c9-8-5-6(10)1-2-7(8)11-3-4-12-8/h1-2,5,7,11H,3-4H2.
What are the key properties of 8a-chloro-7-fluoro-2,3,4,4a-tetrahydro-1,4-benzothiazine?
8a-chloro-7-fluoro-2,3,4,4a-tetrahydro-1,4-benzothiazine has a molecular weight of 205.69 g/mol, XLogP of 2.05, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-chloro-7-fluoro-2,3,4,4a-tetrahydro-1,4-benzothiazine is sourced from PubChem (CID 71595866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).