methyl 4-(1-iodosulfanyl-2,3-dihydro-1-benzazepin-4-yl)benzoate

C18H16INO2S — CID 155205051

IUPACmethyl 4-(1-iodosulfanyl-2,3-dihydro-1-benzazepin-4-yl)benzoate
SMILESCOC(=O)c1ccc(C2=Cc3ccccc3N(SI)CC2)cc1
InChIInChI=1S/C18H16INO2S/c1-22-18(21)14-8-6-13(7-9-14)15-10-11-20(23-19)17-5-3-2-4-16(17)12-15/h2-9,12H,10-11H2,1H3
InChIKeyRMRVHIGTBITWHV-UHFFFAOYSA-N
MW437.30 g/mol
LogP5.22
Rot. Bonds3

About methyl 4-(1-iodosulfanyl-2,3-dihydro-1-benzazepin-4-yl)benzoate

methyl 4-(1-iodosulfanyl-2,3-dihydro-1-benzazepin-4-yl)benzoate (PubChem CID 155205051) has the molecular formula C18H16INO2S and a molecular weight of 437.30 g/mol. Its IUPAC name is methyl 4-(1-iodosulfanyl-2,3-dihydro-1-benzazepin-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1-iodosulfanyl-2,3-dihydro-1-benzazepin-4-yl)benzoate
PubChem CID155205051
Molecular FormulaC18H16INO2S
Molecular Weight437.30 g/mol
Exact Mass436.99
IUPAC Namemethyl 4-(1-iodosulfanyl-2,3-dihydro-1-benzazepin-4-yl)benzoate
SMILESCOC(=O)c1ccc(C2=Cc3ccccc3N(SI)CC2)cc1
InChIInChI=1S/C18H16INO2S/c1-22-18(21)14-8-6-13(7-9-14)15-10-11-20(23-19)17-5-3-2-4-16(17)12-15/h2-9,12H,10-11H2,1H3
InChIKeyRMRVHIGTBITWHV-UHFFFAOYSA-N
XLogP5.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.30
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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methyl 4-(2-hydroxyphenyl)benzoate
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methyl 4-methylbenzoate
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methyl 4-(4-phenylphenoxy)benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-iodosulfanyl-2,3-dihydro-1-benzazepin-4-yl)benzoate?
The IUPAC name of methyl 4-(1-iodosulfanyl-2,3-dihydro-1-benzazepin-4-yl)benzoate (CID 155205051) is methyl 4-(1-iodosulfanyl-2,3-dihydro-1-benzazepin-4-yl)benzoate.
What is the SMILES notation for methyl 4-(1-iodosulfanyl-2,3-dihydro-1-benzazepin-4-yl)benzoate?
The canonical SMILES for methyl 4-(1-iodosulfanyl-2,3-dihydro-1-benzazepin-4-yl)benzoate is COC(=O)c1ccc(C2=Cc3ccccc3N(SI)CC2)cc1.
What is the InChIKey of methyl 4-(1-iodosulfanyl-2,3-dihydro-1-benzazepin-4-yl)benzoate?
The InChIKey is RMRVHIGTBITWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16INO2S/c1-22-18(21)14-8-6-13(7-9-14)15-10-11-20(23-19)17-5-3-2-4-16(17)12-15/h2-9,12H,10-11H2,1H3.
What are the key properties of methyl 4-(1-iodosulfanyl-2,3-dihydro-1-benzazepin-4-yl)benzoate?
methyl 4-(1-iodosulfanyl-2,3-dihydro-1-benzazepin-4-yl)benzoate has a molecular weight of 437.30 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-iodosulfanyl-2,3-dihydro-1-benzazepin-4-yl)benzoate is sourced from PubChem (CID 155205051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).