ethyl 3-ethylsulfanyl-2-iodobenzoate

C11H13IO2S — CID 91876292

IUPACethyl 3-ethylsulfanyl-2-iodobenzoate
SMILESCCOC(=O)c1cccc(SCC)c1I
InChIInChI=1S/C11H13IO2S/c1-3-14-11(13)8-6-5-7-9(10(8)12)15-4-2/h5-7H,3-4H2,1-2H3
InChIKeyFJYNNGJNHBDYEC-UHFFFAOYSA-N
MW336.19 g/mol
LogP3.58
Rot. Bonds4

About ethyl 3-ethylsulfanyl-2-iodobenzoate

ethyl 3-ethylsulfanyl-2-iodobenzoate (PubChem CID 91876292) has the molecular formula C11H13IO2S and a molecular weight of 336.19 g/mol. Its IUPAC name is ethyl 3-ethylsulfanyl-2-iodobenzoate.

Molecular Properties

Compound Nameethyl 3-ethylsulfanyl-2-iodobenzoate
PubChem CID91876292
Molecular FormulaC11H13IO2S
Molecular Weight336.19 g/mol
Exact Mass335.97
IUPAC Nameethyl 3-ethylsulfanyl-2-iodobenzoate
SMILESCCOC(=O)c1cccc(SCC)c1I
InChIInChI=1S/C11H13IO2S/c1-3-14-11(13)8-6-5-7-9(10(8)12)15-4-2/h5-7H,3-4H2,1-2H3
InChIKeyFJYNNGJNHBDYEC-UHFFFAOYSA-N
XLogP3.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 53.58
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

2-(2-ethoxycarbonyl-6-ethylsulfanylphenyl)acetic acid
CID 91876296
ethyl 3-(2-chloropropanoyl)-2-iodobenzoate
CID 134642706
ethyl 2-bromo-3-methylsulfanylbenzoate
CID 91880914
ethyl 3-(aminomethyl)-2-hydroxybenzoate
CID 117275304
ethyl 2-ethylsulfanyl-4-fluorobenzoate
CID 91875883
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658568
ethyl 2-iodo-3-(pyrrolidine-1-carbonyl)benzoate
CID 169449719
ethyl 3-ethyl-2-hydroxybenzoate
CID 101432634
ethyl 3-(2-cyanoethyl)-2-iodobenzoate
CID 134643825
ethyl 2-(2-aminoacetyl)benzoate
CID 18694028
ethyl 2-(3-chloro-2-oxopropyl)-3-iodobenzoate
CID 134641105
ethyl 2-ethylsulfanyl-4-(trifluoromethyl)benzoate
CID 91876377

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethylsulfanyl-2-iodobenzoate?
The IUPAC name of ethyl 3-ethylsulfanyl-2-iodobenzoate (CID 91876292) is ethyl 3-ethylsulfanyl-2-iodobenzoate.
What is the SMILES notation for ethyl 3-ethylsulfanyl-2-iodobenzoate?
The canonical SMILES for ethyl 3-ethylsulfanyl-2-iodobenzoate is CCOC(=O)c1cccc(SCC)c1I.
What is the InChIKey of ethyl 3-ethylsulfanyl-2-iodobenzoate?
The InChIKey is FJYNNGJNHBDYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IO2S/c1-3-14-11(13)8-6-5-7-9(10(8)12)15-4-2/h5-7H,3-4H2,1-2H3.
What are the key properties of ethyl 3-ethylsulfanyl-2-iodobenzoate?
ethyl 3-ethylsulfanyl-2-iodobenzoate has a molecular weight of 336.19 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethylsulfanyl-2-iodobenzoate is sourced from PubChem (CID 91876292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).