methyl 2-[11-(2-iodoethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetate

C19H19IO3S — CID 10411622

IUPACmethyl 2-[11-(2-iodoethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)C(SCCI)c1ccccc1CO2
InChIInChI=1S/C19H19IO3S/c1-22-18(21)11-13-6-7-17-16(10-13)19(24-9-8-20)15-5-3-2-4-14(15)12-23-17/h2-7,10,19H,8-9,11-12H2,1H3
InChIKeyGWWLBRVVVXIPNQ-UHFFFAOYSA-N
MW454.33 g/mol
LogP4.55
Rot. Bonds5

About methyl 2-[11-(2-iodoethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetate

methyl 2-[11-(2-iodoethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetate (PubChem CID 10411622) has the molecular formula C19H19IO3S and a molecular weight of 454.33 g/mol. Its IUPAC name is methyl 2-[11-(2-iodoethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[11-(2-iodoethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetate
PubChem CID10411622
Molecular FormulaC19H19IO3S
Molecular Weight454.33 g/mol
Exact Mass454.01
IUPAC Namemethyl 2-[11-(2-iodoethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)C(SCCI)c1ccccc1CO2
InChIInChI=1S/C19H19IO3S/c1-22-18(21)11-13-6-7-17-16(10-13)19(24-9-8-20)15-5-3-2-4-14(15)12-23-17/h2-7,10,19H,8-9,11-12H2,1H3
InChIKeyGWWLBRVVVXIPNQ-UHFFFAOYSA-N
XLogP4.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.33
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[11-(2-iodoethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetate?
The IUPAC name of methyl 2-[11-(2-iodoethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetate (CID 10411622) is methyl 2-[11-(2-iodoethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetate.
What is the SMILES notation for methyl 2-[11-(2-iodoethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetate?
The canonical SMILES for methyl 2-[11-(2-iodoethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetate is COC(=O)Cc1ccc2c(c1)C(SCCI)c1ccccc1CO2.
What is the InChIKey of methyl 2-[11-(2-iodoethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetate?
The InChIKey is GWWLBRVVVXIPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19IO3S/c1-22-18(21)11-13-6-7-17-16(10-13)19(24-9-8-20)15-5-3-2-4-14(15)12-23-17/h2-7,10,19H,8-9,11-12H2,1H3.
What are the key properties of methyl 2-[11-(2-iodoethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetate?
methyl 2-[11-(2-iodoethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetate has a molecular weight of 454.33 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[11-(2-iodoethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetate is sourced from PubChem (CID 10411622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).