ethyl 3-(4-sulfanylbut-1-enyl)benzoate

C13H16O2S — CID 170478856

IUPACethyl 3-(4-sulfanylbut-1-enyl)benzoate
SMILESCCOC(=O)c1cccc(C=CCCS)c1
InChIInChI=1S/C13H16O2S/c1-2-15-13(14)12-8-5-7-11(10-12)6-3-4-9-16/h3,5-8,10,16H,2,4,9H2,1H3
InChIKeyYUDWCZMOAFXQIF-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.20
Rot. Bonds5

About ethyl 3-(4-sulfanylbut-1-enyl)benzoate

ethyl 3-(4-sulfanylbut-1-enyl)benzoate (PubChem CID 170478856) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is ethyl 3-(4-sulfanylbut-1-enyl)benzoate.

Molecular Properties

Compound Nameethyl 3-(4-sulfanylbut-1-enyl)benzoate
PubChem CID170478856
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Nameethyl 3-(4-sulfanylbut-1-enyl)benzoate
SMILESCCOC(=O)c1cccc(C=CCCS)c1
InChIInChI=1S/C13H16O2S/c1-2-15-13(14)12-8-5-7-11(10-12)6-3-4-9-16/h3,5-8,10,16H,2,4,9H2,1H3
InChIKeyYUDWCZMOAFXQIF-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(4-sulfanylbut-1-enyl)benzoate
CID 170478585
ethyl 3-(3-chloroprop-1-enyl)benzoate
CID 169477820
ethyl 3-[2-(3,4-dihydroxyphenyl)ethenyl]benzoate
CID 68979803
ethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate
CID 101233550
ethyl 2-fluoro-5-(4-sulfanylbut-1-enyl)benzoate
CID 170479152
diethyl benzene-1,3-dicarboxylate
CID 12491
methyl 3-(4-aminobut-1-enyl)benzoate
CID 170487184
methyl 3-[(E)-hept-1-enyl]benzoate
CID 11148980
ethyl 3-acetylbenzoate
CID 11298463
ethyl 3-(125I)iodobenzoate
CID 122674762
methyl 3-(3-ethoxy-3-oxoprop-1-enyl)benzoate
CID 54092134
(Z)-3-(3-ethoxycarbonylphenyl)-2-phenylprop-2-enoic acid
CID 70571003

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-sulfanylbut-1-enyl)benzoate?
The IUPAC name of ethyl 3-(4-sulfanylbut-1-enyl)benzoate (CID 170478856) is ethyl 3-(4-sulfanylbut-1-enyl)benzoate.
What is the SMILES notation for ethyl 3-(4-sulfanylbut-1-enyl)benzoate?
The canonical SMILES for ethyl 3-(4-sulfanylbut-1-enyl)benzoate is CCOC(=O)c1cccc(C=CCCS)c1.
What is the InChIKey of ethyl 3-(4-sulfanylbut-1-enyl)benzoate?
The InChIKey is YUDWCZMOAFXQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-2-15-13(14)12-8-5-7-11(10-12)6-3-4-9-16/h3,5-8,10,16H,2,4,9H2,1H3.
What are the key properties of ethyl 3-(4-sulfanylbut-1-enyl)benzoate?
ethyl 3-(4-sulfanylbut-1-enyl)benzoate has a molecular weight of 236.34 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-sulfanylbut-1-enyl)benzoate is sourced from PubChem (CID 170478856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).