methyl 1-(2-chloroethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate

C18H17ClO3S — CID 19797491

IUPACmethyl 1-(2-chloroethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1SCCCl)Cc1ccccc1CO2
InChIInChI=1S/C18H17ClO3S/c1-21-18(20)14-6-7-16-15(17(14)23-9-8-19)10-12-4-2-3-5-13(12)11-22-16/h2-7H,8-11H2,1H3
InChIKeyMHSPJRGFDMQSNC-UHFFFAOYSA-N
MW348.85 g/mol
LogP4.29
Rot. Bonds4

About methyl 1-(2-chloroethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate

methyl 1-(2-chloroethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate (PubChem CID 19797491) has the molecular formula C18H17ClO3S and a molecular weight of 348.85 g/mol. Its IUPAC name is methyl 1-(2-chloroethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-chloroethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
PubChem CID19797491
Molecular FormulaC18H17ClO3S
Molecular Weight348.85 g/mol
Exact Mass348.06
IUPAC Namemethyl 1-(2-chloroethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1SCCCl)Cc1ccccc1CO2
InChIInChI=1S/C18H17ClO3S/c1-21-18(20)14-6-7-16-15(17(14)23-9-8-19)10-12-4-2-3-5-13(12)11-22-16/h2-7H,8-11H2,1H3
InChIKeyMHSPJRGFDMQSNC-UHFFFAOYSA-N
XLogP4.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.85
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 1-(2-chloroethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate?
The IUPAC name of methyl 1-(2-chloroethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate (CID 19797491) is methyl 1-(2-chloroethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate.
What is the SMILES notation for methyl 1-(2-chloroethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate?
The canonical SMILES for methyl 1-(2-chloroethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate is COC(=O)c1ccc2c(c1SCCCl)Cc1ccccc1CO2.
What is the InChIKey of methyl 1-(2-chloroethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate?
The InChIKey is MHSPJRGFDMQSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO3S/c1-21-18(20)14-6-7-16-15(17(14)23-9-8-19)10-12-4-2-3-5-13(12)11-22-16/h2-7H,8-11H2,1H3.
What are the key properties of methyl 1-(2-chloroethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate?
methyl 1-(2-chloroethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate has a molecular weight of 348.85 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-chloroethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate is sourced from PubChem (CID 19797491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).