5-chloro-5,6-dihydrobenzo[b][1]benzothiepine

C14H11ClS — CID 12957323

IUPAC5-chloro-5,6-dihydrobenzo[b][1]benzothiepine
SMILESClC1Cc2ccccc2Sc2ccccc21
InChIInChI=1S/C14H11ClS/c15-12-9-10-5-1-3-7-13(10)16-14-8-4-2-6-11(12)14/h1-8,12H,9H2
InChIKeyNLQGARUWFXXYMD-UHFFFAOYSA-N
MW246.76 g/mol
LogP4.67
Rot. Bonds

About 5-chloro-5,6-dihydrobenzo[b][1]benzothiepine

5-chloro-5,6-dihydrobenzo[b][1]benzothiepine (PubChem CID 12957323) has the molecular formula C14H11ClS and a molecular weight of 246.76 g/mol. Its IUPAC name is 5-chloro-5,6-dihydrobenzo[b][1]benzothiepine.

Molecular Properties

Compound Name5-chloro-5,6-dihydrobenzo[b][1]benzothiepine
PubChem CID12957323
Molecular FormulaC14H11ClS
Molecular Weight246.76 g/mol
Exact Mass246.03
IUPAC Name5-chloro-5,6-dihydrobenzo[b][1]benzothiepine
SMILESClC1Cc2ccccc2Sc2ccccc21
InChIInChI=1S/C14H11ClS/c15-12-9-10-5-1-3-7-13(10)16-14-8-4-2-6-11(12)14/h1-8,12H,9H2
InChIKeyNLQGARUWFXXYMD-UHFFFAOYSA-N
XLogP4.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.76
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-5,6-dihydrobenzo[b][1]benzothiepine?
The IUPAC name of 5-chloro-5,6-dihydrobenzo[b][1]benzothiepine (CID 12957323) is 5-chloro-5,6-dihydrobenzo[b][1]benzothiepine.
What is the SMILES notation for 5-chloro-5,6-dihydrobenzo[b][1]benzothiepine?
The canonical SMILES for 5-chloro-5,6-dihydrobenzo[b][1]benzothiepine is ClC1Cc2ccccc2Sc2ccccc21.
What is the InChIKey of 5-chloro-5,6-dihydrobenzo[b][1]benzothiepine?
The InChIKey is NLQGARUWFXXYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClS/c15-12-9-10-5-1-3-7-13(10)16-14-8-4-2-6-11(12)14/h1-8,12H,9H2.
What are the key properties of 5-chloro-5,6-dihydrobenzo[b][1]benzothiepine?
5-chloro-5,6-dihydrobenzo[b][1]benzothiepine has a molecular weight of 246.76 g/mol, XLogP of 4.67, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-5,6-dihydrobenzo[b][1]benzothiepine is sourced from PubChem (CID 12957323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).