ethyl 2-(4-propylphenyl)sulfanylnonanoate

C20H32O2S — CID 14995384

IUPACethyl 2-(4-propylphenyl)sulfanylnonanoate
SMILESCCCCCCCC(Sc1ccc(CCC)cc1)C(=O)OCC
InChIInChI=1S/C20H32O2S/c1-4-7-8-9-10-12-19(20(21)22-6-3)23-18-15-13-17(11-5-2)14-16-18/h13-16,19H,4-12H2,1-3H3
InChIKeyRKKJWCWERFMEMM-UHFFFAOYSA-N
MW336.54 g/mol
LogP6.02
Rot. Bonds12

About ethyl 2-(4-propylphenyl)sulfanylnonanoate

ethyl 2-(4-propylphenyl)sulfanylnonanoate (PubChem CID 14995384) has the molecular formula C20H32O2S and a molecular weight of 336.54 g/mol. Its IUPAC name is ethyl 2-(4-propylphenyl)sulfanylnonanoate.

Molecular Properties

Compound Nameethyl 2-(4-propylphenyl)sulfanylnonanoate
PubChem CID14995384
Molecular FormulaC20H32O2S
Molecular Weight336.54 g/mol
Exact Mass336.21
IUPAC Nameethyl 2-(4-propylphenyl)sulfanylnonanoate
SMILESCCCCCCCC(Sc1ccc(CCC)cc1)C(=O)OCC
InChIInChI=1S/C20H32O2S/c1-4-7-8-9-10-12-19(20(21)22-6-3)23-18-15-13-17(11-5-2)14-16-18/h13-16,19H,4-12H2,1-3H3
InChIKeyRKKJWCWERFMEMM-UHFFFAOYSA-N
XLogP6.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.54
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-propylphenyl)sulfanylnonanoate?
The IUPAC name of ethyl 2-(4-propylphenyl)sulfanylnonanoate (CID 14995384) is ethyl 2-(4-propylphenyl)sulfanylnonanoate.
What is the SMILES notation for ethyl 2-(4-propylphenyl)sulfanylnonanoate?
The canonical SMILES for ethyl 2-(4-propylphenyl)sulfanylnonanoate is CCCCCCCC(Sc1ccc(CCC)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-(4-propylphenyl)sulfanylnonanoate?
The InChIKey is RKKJWCWERFMEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2S/c1-4-7-8-9-10-12-19(20(21)22-6-3)23-18-15-13-17(11-5-2)14-16-18/h13-16,19H,4-12H2,1-3H3.
What are the key properties of ethyl 2-(4-propylphenyl)sulfanylnonanoate?
ethyl 2-(4-propylphenyl)sulfanylnonanoate has a molecular weight of 336.54 g/mol, XLogP of 6.02, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-propylphenyl)sulfanylnonanoate is sourced from PubChem (CID 14995384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).