11-benzylsulfanyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid

C22H18O3S — CID 10473838

IUPAC11-benzylsulfanyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(SCc1ccccc1)c1ccccc1CO2
InChIInChI=1S/C22H18O3S/c23-22(24)16-10-11-20-19(12-16)21(26-14-15-6-2-1-3-7-15)18-9-5-4-8-17(18)13-25-20/h1-12,21H,13-14H2,(H,23,24)
InChIKeyMOHCIIDBJLWIHN-UHFFFAOYSA-N
MW362.45 g/mol
LogP5.30
Rot. Bonds4

About 11-benzylsulfanyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid

11-benzylsulfanyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid (PubChem CID 10473838) has the molecular formula C22H18O3S and a molecular weight of 362.45 g/mol. Its IUPAC name is 11-benzylsulfanyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid.

Molecular Properties

Compound Name11-benzylsulfanyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
PubChem CID10473838
Molecular FormulaC22H18O3S
Molecular Weight362.45 g/mol
Exact Mass362.10
IUPAC Name11-benzylsulfanyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(SCc1ccccc1)c1ccccc1CO2
InChIInChI=1S/C22H18O3S/c23-22(24)16-10-11-20-19(12-16)21(26-14-15-6-2-1-3-7-15)18-9-5-4-8-17(18)13-25-20/h1-12,21H,13-14H2,(H,23,24)
InChIKeyMOHCIIDBJLWIHN-UHFFFAOYSA-N
XLogP5.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.45
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 11-benzylsulfanyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The IUPAC name of 11-benzylsulfanyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid (CID 10473838) is 11-benzylsulfanyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid.
What is the SMILES notation for 11-benzylsulfanyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The canonical SMILES for 11-benzylsulfanyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid is O=C(O)c1ccc2c(c1)C(SCc1ccccc1)c1ccccc1CO2.
What is the InChIKey of 11-benzylsulfanyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The InChIKey is MOHCIIDBJLWIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O3S/c23-22(24)16-10-11-20-19(12-16)21(26-14-15-6-2-1-3-7-15)18-9-5-4-8-17(18)13-25-20/h1-12,21H,13-14H2,(H,23,24).
What are the key properties of 11-benzylsulfanyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
11-benzylsulfanyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid has a molecular weight of 362.45 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzylsulfanyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid is sourced from PubChem (CID 10473838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).