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

C17H17IO2S — CID 91878180

IUPACethyl 5-(4-ethylphenyl)sulfanyl-2-iodobenzoate
SMILESCCOC(=O)c1cc(Sc2ccc(CC)cc2)ccc1I
InChIInChI=1S/C17H17IO2S/c1-3-12-5-7-13(8-6-12)21-14-9-10-16(18)15(11-14)17(19)20-4-2/h5-11H,3-4H2,1-2H3
InChIKeyRLFFTUPZXYFPLY-UHFFFAOYSA-N
MW412.29 g/mol
LogP5.18
Rot. Bonds5

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

ethyl 5-(4-ethylphenyl)sulfanyl-2-iodobenzoate (PubChem CID 91878180) has the molecular formula C17H17IO2S and a molecular weight of 412.29 g/mol. Its IUPAC name is ethyl 5-(4-ethylphenyl)sulfanyl-2-iodobenzoate.

Molecular Properties

Compound Nameethyl 5-(4-ethylphenyl)sulfanyl-2-iodobenzoate
PubChem CID91878180
Molecular FormulaC17H17IO2S
Molecular Weight412.29 g/mol
Exact Mass412.00
IUPAC Nameethyl 5-(4-ethylphenyl)sulfanyl-2-iodobenzoate
SMILESCCOC(=O)c1cc(Sc2ccc(CC)cc2)ccc1I
InChIInChI=1S/C17H17IO2S/c1-3-12-5-7-13(8-6-12)21-14-9-10-16(18)15(11-14)17(19)20-4-2/h5-11H,3-4H2,1-2H3
InChIKeyRLFFTUPZXYFPLY-UHFFFAOYSA-N
XLogP5.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.29
LogP ≤ 55.18
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-bromophenyl)sulfanyl-2-iodobenzoate
CID 91877185
ethyl 2-iodo-5-(2-oxopropyl)benzoate
CID 134642714
ethyl 4-(3-hydroxy-4-iodophenyl)sulfanylbenzoate
CID 91878121
5-[4-(carboxymethyl)phenyl]sulfanyl-2-ethoxycarbonylbenzoic acid
CID 91879258
diethyl 4-(4-bromophenyl)sulfanylbenzene-1,2-dicarboxylate
CID 91877564
ethyl 5-hydroxy-2-iodobenzoate
CID 3629154
ethyl 2-fluoro-4-(4-iodophenyl)sulfanylbenzoate
CID 91878069
2-amino-5-(4-ethylphenyl)sulfanylbenzoic acid
CID 91880175
methyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate
CID 91877184
ethyl 4-(4-iodophenyl)sulfanyl-2-(trifluoromethyl)benzoate
CID 91878079
ethyl 5-hydrazinyl-2-iodobenzoate
CID 130775053
ethyl 2-bromo-4-(4-bromophenyl)sulfanylbenzoate
CID 91877556

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-ethylphenyl)sulfanyl-2-iodobenzoate?
The IUPAC name of ethyl 5-(4-ethylphenyl)sulfanyl-2-iodobenzoate (CID 91878180) is ethyl 5-(4-ethylphenyl)sulfanyl-2-iodobenzoate.
What is the SMILES notation for ethyl 5-(4-ethylphenyl)sulfanyl-2-iodobenzoate?
The canonical SMILES for ethyl 5-(4-ethylphenyl)sulfanyl-2-iodobenzoate is CCOC(=O)c1cc(Sc2ccc(CC)cc2)ccc1I.
What is the InChIKey of ethyl 5-(4-ethylphenyl)sulfanyl-2-iodobenzoate?
The InChIKey is RLFFTUPZXYFPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17IO2S/c1-3-12-5-7-13(8-6-12)21-14-9-10-16(18)15(11-14)17(19)20-4-2/h5-11H,3-4H2,1-2H3.
What are the key properties of ethyl 5-(4-ethylphenyl)sulfanyl-2-iodobenzoate?
ethyl 5-(4-ethylphenyl)sulfanyl-2-iodobenzoate has a molecular weight of 412.29 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-ethylphenyl)sulfanyl-2-iodobenzoate is sourced from PubChem (CID 91878180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).