3-methoxybenzo[b][1]benzothiepine

C15H12OS — CID 827028

IUPAC3-methoxybenzo[b][1]benzothiepine
SMILESCOc1ccc2c(c1)C=Cc1ccccc1S2
InChIInChI=1S/C15H12OS/c1-16-13-8-9-15-12(10-13)7-6-11-4-2-3-5-14(11)17-15/h2-10H,1H3
InChIKeyLBIWOXUIEQZZAZ-UHFFFAOYSA-N
MW240.33 g/mol
LogP4.33
Rot. Bonds1

About 3-methoxybenzo[b][1]benzothiepine

3-methoxybenzo[b][1]benzothiepine (PubChem CID 827028) has the molecular formula C15H12OS and a molecular weight of 240.33 g/mol. Its IUPAC name is 3-methoxybenzo[b][1]benzothiepine.

Molecular Properties

Compound Name3-methoxybenzo[b][1]benzothiepine
PubChem CID827028
Molecular FormulaC15H12OS
Molecular Weight240.33 g/mol
Exact Mass240.06
IUPAC Name3-methoxybenzo[b][1]benzothiepine
SMILESCOc1ccc2c(c1)C=Cc1ccccc1S2
InChIInChI=1S/C15H12OS/c1-16-13-8-9-15-12(10-13)7-6-11-4-2-3-5-14(11)17-15/h2-10H,1H3
InChIKeyLBIWOXUIEQZZAZ-UHFFFAOYSA-N
XLogP4.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxybenzo[b][1]benzothiepine?
The IUPAC name of 3-methoxybenzo[b][1]benzothiepine (CID 827028) is 3-methoxybenzo[b][1]benzothiepine.
What is the SMILES notation for 3-methoxybenzo[b][1]benzothiepine?
The canonical SMILES for 3-methoxybenzo[b][1]benzothiepine is COc1ccc2c(c1)C=Cc1ccccc1S2.
What is the InChIKey of 3-methoxybenzo[b][1]benzothiepine?
The InChIKey is LBIWOXUIEQZZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12OS/c1-16-13-8-9-15-12(10-13)7-6-11-4-2-3-5-14(11)17-15/h2-10H,1H3.
What are the key properties of 3-methoxybenzo[b][1]benzothiepine?
3-methoxybenzo[b][1]benzothiepine has a molecular weight of 240.33 g/mol, XLogP of 4.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxybenzo[b][1]benzothiepine is sourced from PubChem (CID 827028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).