ethyl 1-iodosulfanyl-2-phenylazetidine-2-carboxylate

C12H14INO2S — CID 166463467

IUPACethyl 1-iodosulfanyl-2-phenylazetidine-2-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCN1SI
InChIInChI=1S/C12H14INO2S/c1-2-16-11(15)12(8-9-14(12)17-13)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeySVMRHHWKVUIKFW-UHFFFAOYSA-N
MW363.22 g/mol
LogP3.15
Rot. Bonds4

About ethyl 1-iodosulfanyl-2-phenylazetidine-2-carboxylate

ethyl 1-iodosulfanyl-2-phenylazetidine-2-carboxylate (PubChem CID 166463467) has the molecular formula C12H14INO2S and a molecular weight of 363.22 g/mol. Its IUPAC name is ethyl 1-iodosulfanyl-2-phenylazetidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-iodosulfanyl-2-phenylazetidine-2-carboxylate
PubChem CID166463467
Molecular FormulaC12H14INO2S
Molecular Weight363.22 g/mol
Exact Mass362.98
IUPAC Nameethyl 1-iodosulfanyl-2-phenylazetidine-2-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCN1SI
InChIInChI=1S/C12H14INO2S/c1-2-16-11(15)12(8-9-14(12)17-13)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeySVMRHHWKVUIKFW-UHFFFAOYSA-N
XLogP3.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.22
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-amino-4-phenylpiperidine-4-carboxylate;hydrochloride
CID 86193109
ethyl 1-methyl-3-phenylpyrrolidine-3-carboxylate
CID 154105831
ethyl 1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-phenylpyrrolidine-2-carboxylate
CID 45130760
ethyl 1-[2-(dimethylamino)-2-phenylethyl]-4-phenylpiperidine-4-carboxylate
CID 26013
ethyl 1-phenylcyclopent-2-ene-1-carboxylate
CID 10420867
ethyl 1-(4-aminophenyl)-4-phenylpiperidine-4-carboxylate;dihydrochloride
CID 23619800
ethyl 2-phenyl-1,3-dihydroindene-2-carboxylate
CID 118559917
ethyl 1-(3-oxobutyl)-4-phenylpiperidine-4-carboxylate;hydrochloride
CID 138398169
ethyl 4-phenyl-1-(1-phenylcyclohexyl)piperidine-4-carboxylate;hydrobromide
CID 138396780
diethyl 2-ethyl-3-phenylcyclopent-2-ene-1,1-dicarboxylate
CID 155818776
ethyl 3-benzyl-2-phenylazirine-2-carboxylate
CID 101479144
ethyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 154734195

Frequently Asked Questions

What is the IUPAC name of ethyl 1-iodosulfanyl-2-phenylazetidine-2-carboxylate?
The IUPAC name of ethyl 1-iodosulfanyl-2-phenylazetidine-2-carboxylate (CID 166463467) is ethyl 1-iodosulfanyl-2-phenylazetidine-2-carboxylate.
What is the SMILES notation for ethyl 1-iodosulfanyl-2-phenylazetidine-2-carboxylate?
The canonical SMILES for ethyl 1-iodosulfanyl-2-phenylazetidine-2-carboxylate is CCOC(=O)C1(c2ccccc2)CCN1SI.
What is the InChIKey of ethyl 1-iodosulfanyl-2-phenylazetidine-2-carboxylate?
The InChIKey is SVMRHHWKVUIKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14INO2S/c1-2-16-11(15)12(8-9-14(12)17-13)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3.
What are the key properties of ethyl 1-iodosulfanyl-2-phenylazetidine-2-carboxylate?
ethyl 1-iodosulfanyl-2-phenylazetidine-2-carboxylate has a molecular weight of 363.22 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-iodosulfanyl-2-phenylazetidine-2-carboxylate is sourced from PubChem (CID 166463467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).