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

C13H9NS2 — CID 23361988

IUPAC10H-benzo[d][2,1]benzothiazepine-11-thione
SMILESS=C1CC=CC2=CSN=c3ccccc3=C12
InChIInChI=1S/C13H9NS2/c15-12-7-3-4-9-8-16-14-11-6-2-1-5-10(11)13(9)12/h1-6,8H,7H2
InChIKeyXIFSDTXLZVOHRD-UHFFFAOYSA-N
MW243.36 g/mol
LogP2.33
Rot. Bonds

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

10H-benzo[d][2,1]benzothiazepine-11-thione (PubChem CID 23361988) has the molecular formula C13H9NS2 and a molecular weight of 243.36 g/mol. Its IUPAC name is 10H-benzo[d][2,1]benzothiazepine-11-thione.

Molecular Properties

Compound Name10H-benzo[d][2,1]benzothiazepine-11-thione
PubChem CID23361988
Molecular FormulaC13H9NS2
Molecular Weight243.36 g/mol
Exact Mass243.02
IUPAC Name10H-benzo[d][2,1]benzothiazepine-11-thione
SMILESS=C1CC=CC2=CSN=c3ccccc3=C12
InChIInChI=1S/C13H9NS2/c15-12-7-3-4-9-8-16-14-11-6-2-1-5-10(11)13(9)12/h1-6,8H,7H2
InChIKeyXIFSDTXLZVOHRD-UHFFFAOYSA-N
XLogP2.33
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.36
LogP ≤ 52.33
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 10H-benzo[d][2,1]benzothiazepine-11-thione?
The IUPAC name of 10H-benzo[d][2,1]benzothiazepine-11-thione (CID 23361988) is 10H-benzo[d][2,1]benzothiazepine-11-thione.
What is the SMILES notation for 10H-benzo[d][2,1]benzothiazepine-11-thione?
The canonical SMILES for 10H-benzo[d][2,1]benzothiazepine-11-thione is S=C1CC=CC2=CSN=c3ccccc3=C12.
What is the InChIKey of 10H-benzo[d][2,1]benzothiazepine-11-thione?
The InChIKey is XIFSDTXLZVOHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NS2/c15-12-7-3-4-9-8-16-14-11-6-2-1-5-10(11)13(9)12/h1-6,8H,7H2.
What are the key properties of 10H-benzo[d][2,1]benzothiazepine-11-thione?
10H-benzo[d][2,1]benzothiazepine-11-thione has a molecular weight of 243.36 g/mol, XLogP of 2.33, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10H-benzo[d][2,1]benzothiazepine-11-thione is sourced from PubChem (CID 23361988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).