2-chlorobenzo[b][1]benzothiepine

C14H9ClS — CID 827027

IUPAC2-chlorobenzo[b][1]benzothiepine
SMILESClc1ccc2c(c1)Sc1ccccc1C=C2
InChIInChI=1S/C14H9ClS/c15-12-8-7-11-6-5-10-3-1-2-4-13(10)16-14(11)9-12/h1-9H
InChIKeyPFIFLPCPKXRPQA-UHFFFAOYSA-N
MW244.75 g/mol
LogP4.97
Rot. Bonds

About 2-chlorobenzo[b][1]benzothiepine

2-chlorobenzo[b][1]benzothiepine (PubChem CID 827027) has the molecular formula C14H9ClS and a molecular weight of 244.75 g/mol. Its IUPAC name is 2-chlorobenzo[b][1]benzothiepine.

Molecular Properties

Compound Name2-chlorobenzo[b][1]benzothiepine
PubChem CID827027
Molecular FormulaC14H9ClS
Molecular Weight244.75 g/mol
Exact Mass244.01
IUPAC Name2-chlorobenzo[b][1]benzothiepine
SMILESClc1ccc2c(c1)Sc1ccccc1C=C2
InChIInChI=1S/C14H9ClS/c15-12-8-7-11-6-5-10-3-1-2-4-13(10)16-14(11)9-12/h1-9H
InChIKeyPFIFLPCPKXRPQA-UHFFFAOYSA-N
XLogP4.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.75
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chlorobenzo[b][1]benzothiepine?
The IUPAC name of 2-chlorobenzo[b][1]benzothiepine (CID 827027) is 2-chlorobenzo[b][1]benzothiepine.
What is the SMILES notation for 2-chlorobenzo[b][1]benzothiepine?
The canonical SMILES for 2-chlorobenzo[b][1]benzothiepine is Clc1ccc2c(c1)Sc1ccccc1C=C2.
What is the InChIKey of 2-chlorobenzo[b][1]benzothiepine?
The InChIKey is PFIFLPCPKXRPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClS/c15-12-8-7-11-6-5-10-3-1-2-4-13(10)16-14(11)9-12/h1-9H.
What are the key properties of 2-chlorobenzo[b][1]benzothiepine?
2-chlorobenzo[b][1]benzothiepine has a molecular weight of 244.75 g/mol, XLogP of 4.97, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorobenzo[b][1]benzothiepine is sourced from PubChem (CID 827027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).