ethyl 3-[3-(1-methoxyethenyl)phenyl]sulfanylpropanoate

C14H18O3S — CID 167307461

IUPACethyl 3-[3-(1-methoxyethenyl)phenyl]sulfanylpropanoate
SMILESC=C(OC)c1cccc(SCCC(=O)OCC)c1
InChIInChI=1S/C14H18O3S/c1-4-17-14(15)8-9-18-13-7-5-6-12(10-13)11(2)16-3/h5-7,10H,2,4,8-9H2,1,3H3
InChIKeyHZNYJPMVHPTVPR-UHFFFAOYSA-N
MW266.36 g/mol
LogP3.35
Rot. Bonds7

About ethyl 3-[3-(1-methoxyethenyl)phenyl]sulfanylpropanoate

ethyl 3-[3-(1-methoxyethenyl)phenyl]sulfanylpropanoate (PubChem CID 167307461) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is ethyl 3-[3-(1-methoxyethenyl)phenyl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-[3-(1-methoxyethenyl)phenyl]sulfanylpropanoate
PubChem CID167307461
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Nameethyl 3-[3-(1-methoxyethenyl)phenyl]sulfanylpropanoate
SMILESC=C(OC)c1cccc(SCCC(=O)OCC)c1
InChIInChI=1S/C14H18O3S/c1-4-17-14(15)8-9-18-13-7-5-6-12(10-13)11(2)16-3/h5-7,10H,2,4,8-9H2,1,3H3
InChIKeyHZNYJPMVHPTVPR-UHFFFAOYSA-N
XLogP3.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(3-ethoxy-3-oxopropyl)sulfanylbenzoate
CID 125468867
ethyl 3-anthracen-2-ylsulfanylpropanoate
CID 11659590
ethyl 4-(3-chlorophenyl)sulfanylbutanoate
CID 117058890
ethyl 3-[4-(aminomethyl)phenyl]sulfanylpropanoate
CID 69208955
3-(3-methylbut-3-enylsulfanyl)benzoic acid
CID 114471347
methyl 4-(3-acetylphenyl)sulfanylbutanoate
CID 64661097
methyl 3-[3-(hydroxymethyl)phenyl]sulfanylpropanoate
CID 66347189
2-chloro-5-(3-ethoxy-3-oxopropyl)sulfanylbenzoic acid
CID 82365816
ethyl 5-(3-methylphenyl)sulfanyl-4-oxopentanoate
CID 66323173
methyl 3-(3-cyanophenyl)sulfanylpropanoate
CID 102818427
diethyl 2-(3-phenylsulfanylpropanoylamino)pentanedioate
CID 45355295
ethyl 2-(2-phenylsulfanylethylamino)acetate
CID 60681841

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(1-methoxyethenyl)phenyl]sulfanylpropanoate?
The IUPAC name of ethyl 3-[3-(1-methoxyethenyl)phenyl]sulfanylpropanoate (CID 167307461) is ethyl 3-[3-(1-methoxyethenyl)phenyl]sulfanylpropanoate.
What is the SMILES notation for ethyl 3-[3-(1-methoxyethenyl)phenyl]sulfanylpropanoate?
The canonical SMILES for ethyl 3-[3-(1-methoxyethenyl)phenyl]sulfanylpropanoate is C=C(OC)c1cccc(SCCC(=O)OCC)c1.
What is the InChIKey of ethyl 3-[3-(1-methoxyethenyl)phenyl]sulfanylpropanoate?
The InChIKey is HZNYJPMVHPTVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-4-17-14(15)8-9-18-13-7-5-6-12(10-13)11(2)16-3/h5-7,10H,2,4,8-9H2,1,3H3.
What are the key properties of ethyl 3-[3-(1-methoxyethenyl)phenyl]sulfanylpropanoate?
ethyl 3-[3-(1-methoxyethenyl)phenyl]sulfanylpropanoate has a molecular weight of 266.36 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(1-methoxyethenyl)phenyl]sulfanylpropanoate is sourced from PubChem (CID 167307461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).