1-fluoro-10H-benzo[d][2,1]benzothiazepine-11-thione

C13H8FNS2 — CID 23361993

IUPAC1-fluoro-10H-benzo[d][2,1]benzothiazepine-11-thione
SMILESFc1cccc2c1=C1C(=S)CC=CC1=CSN=2
InChIInChI=1S/C13H8FNS2/c14-9-4-2-5-10-13(9)12-8(7-17-15-10)3-1-6-11(12)16/h1-5,7H,6H2
InChIKeyNBYOVRZQQHPHFK-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.47
Rot. Bonds

About 1-fluoro-10H-benzo[d][2,1]benzothiazepine-11-thione

1-fluoro-10H-benzo[d][2,1]benzothiazepine-11-thione (PubChem CID 23361993) has the molecular formula C13H8FNS2 and a molecular weight of 261.35 g/mol. Its IUPAC name is 1-fluoro-10H-benzo[d][2,1]benzothiazepine-11-thione.

Molecular Properties

Compound Name1-fluoro-10H-benzo[d][2,1]benzothiazepine-11-thione
PubChem CID23361993
Molecular FormulaC13H8FNS2
Molecular Weight261.35 g/mol
Exact Mass261.01
IUPAC Name1-fluoro-10H-benzo[d][2,1]benzothiazepine-11-thione
SMILESFc1cccc2c1=C1C(=S)CC=CC1=CSN=2
InChIInChI=1S/C13H8FNS2/c14-9-4-2-5-10-13(9)12-8(7-17-15-10)3-1-6-11(12)16/h1-5,7H,6H2
InChIKeyNBYOVRZQQHPHFK-UHFFFAOYSA-N
XLogP2.47
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-10H-benzo[d][2,1]benzothiazepine-11-thione?
The IUPAC name of 1-fluoro-10H-benzo[d][2,1]benzothiazepine-11-thione (CID 23361993) is 1-fluoro-10H-benzo[d][2,1]benzothiazepine-11-thione.
What is the SMILES notation for 1-fluoro-10H-benzo[d][2,1]benzothiazepine-11-thione?
The canonical SMILES for 1-fluoro-10H-benzo[d][2,1]benzothiazepine-11-thione is Fc1cccc2c1=C1C(=S)CC=CC1=CSN=2.
What is the InChIKey of 1-fluoro-10H-benzo[d][2,1]benzothiazepine-11-thione?
The InChIKey is NBYOVRZQQHPHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FNS2/c14-9-4-2-5-10-13(9)12-8(7-17-15-10)3-1-6-11(12)16/h1-5,7H,6H2.
What are the key properties of 1-fluoro-10H-benzo[d][2,1]benzothiazepine-11-thione?
1-fluoro-10H-benzo[d][2,1]benzothiazepine-11-thione has a molecular weight of 261.35 g/mol, XLogP of 2.47, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-10H-benzo[d][2,1]benzothiazepine-11-thione is sourced from PubChem (CID 23361993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).