ethyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate

C15H12BrIO2S — CID 91877185

IUPACethyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate
SMILESCCOC(=O)c1cc(Sc2ccc(Br)cc2)ccc1I
InChIInChI=1S/C15H12BrIO2S/c1-2-19-15(18)13-9-12(7-8-14(13)17)20-11-5-3-10(16)4-6-11/h3-9H,2H2,1H3
InChIKeyKUUQPPAYYCNKOU-UHFFFAOYSA-N
MW463.13 g/mol
LogP5.38
Rot. Bonds4

About ethyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate

ethyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate (PubChem CID 91877185) has the molecular formula C15H12BrIO2S and a molecular weight of 463.13 g/mol. Its IUPAC name is ethyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate.

Molecular Properties

Compound Nameethyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate
PubChem CID91877185
Molecular FormulaC15H12BrIO2S
Molecular Weight463.13 g/mol
Exact Mass461.88
IUPAC Nameethyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate
SMILESCCOC(=O)c1cc(Sc2ccc(Br)cc2)ccc1I
InChIInChI=1S/C15H12BrIO2S/c1-2-19-15(18)13-9-12(7-8-14(13)17)20-11-5-3-10(16)4-6-11/h3-9H,2H2,1H3
InChIKeyKUUQPPAYYCNKOU-UHFFFAOYSA-N
XLogP5.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.13
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(4-ethylphenyl)sulfanyl-2-iodobenzoate
CID 91878180
diethyl 4-(4-bromophenyl)sulfanylbenzene-1,2-dicarboxylate
CID 91877564
methyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate
CID 91877184
ethyl 2-bromo-4-(4-bromophenyl)sulfanylbenzoate
CID 91877556
ethyl 4-(3-hydroxy-4-iodophenyl)sulfanylbenzoate
CID 91878121
ethyl 5-hydroxy-2-iodobenzoate
CID 3629154
4-(4-bromophenyl)sulfanyl-2-ethyl-1-iodobenzene
CID 91877189
ethyl 2-fluoro-4-(4-iodophenyl)sulfanylbenzoate
CID 91878069
propyl 5-bromo-2-iodobenzoate
CID 78907791
ethyl 2-bromo-4-(4-methoxyphenyl)sulfanylbenzoate
CID 91879101
ethyl 5-bromo-2-(4-cyanophenyl)sulfanylbenzoate
CID 91877262
ethyl 2-amino-5-(3,4-difluorophenyl)sulfanylbenzoate
CID 63423696

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate?
The IUPAC name of ethyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate (CID 91877185) is ethyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate.
What is the SMILES notation for ethyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate?
The canonical SMILES for ethyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate is CCOC(=O)c1cc(Sc2ccc(Br)cc2)ccc1I.
What is the InChIKey of ethyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate?
The InChIKey is KUUQPPAYYCNKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrIO2S/c1-2-19-15(18)13-9-12(7-8-14(13)17)20-11-5-3-10(16)4-6-11/h3-9H,2H2,1H3.
What are the key properties of ethyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate?
ethyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate has a molecular weight of 463.13 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate is sourced from PubChem (CID 91877185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).