(2-ethylphenyl)methyl 3-[3-[(2-ethylphenyl)methoxy]-3-oxopropyl]sulfanylpropanoate

C24H30O4S — CID 154411294

IUPAC(2-ethylphenyl)methyl 3-[3-[(2-ethylphenyl)methoxy]-3-oxopropyl]sulfanylpropanoate
SMILESCCc1ccccc1COC(=O)CCSCCC(=O)OCc1ccccc1CC
InChIInChI=1S/C24H30O4S/c1-3-19-9-5-7-11-21(19)17-27-23(25)13-15-29-16-14-24(26)28-18-22-12-8-6-10-20(22)4-2/h5-12H,3-4,13-18H2,1-2H3
InChIKeyWRMKJGMTDAPPCU-UHFFFAOYSA-N
MW414.57 g/mol
LogP5.11
Rot. Bonds12

About (2-ethylphenyl)methyl 3-[3-[(2-ethylphenyl)methoxy]-3-oxopropyl]sulfanylpropanoate

(2-ethylphenyl)methyl 3-[3-[(2-ethylphenyl)methoxy]-3-oxopropyl]sulfanylpropanoate (PubChem CID 154411294) has the molecular formula C24H30O4S and a molecular weight of 414.57 g/mol. Its IUPAC name is (2-ethylphenyl)methyl 3-[3-[(2-ethylphenyl)methoxy]-3-oxopropyl]sulfanylpropanoate.

Molecular Properties

Compound Name(2-ethylphenyl)methyl 3-[3-[(2-ethylphenyl)methoxy]-3-oxopropyl]sulfanylpropanoate
PubChem CID154411294
Molecular FormulaC24H30O4S
Molecular Weight414.57 g/mol
Exact Mass414.19
IUPAC Name(2-ethylphenyl)methyl 3-[3-[(2-ethylphenyl)methoxy]-3-oxopropyl]sulfanylpropanoate
SMILESCCc1ccccc1COC(=O)CCSCCC(=O)OCc1ccccc1CC
InChIInChI=1S/C24H30O4S/c1-3-19-9-5-7-11-21(19)17-27-23(25)13-15-29-16-14-24(26)28-18-22-12-8-6-10-20(22)4-2/h5-12H,3-4,13-18H2,1-2H3
InChIKeyWRMKJGMTDAPPCU-UHFFFAOYSA-N
XLogP5.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.57
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2-ethylphenyl)methyl 3-[3-[(2-ethylphenyl)methoxy]-3-oxopropyl]sulfanylpropanoate?
The IUPAC name of (2-ethylphenyl)methyl 3-[3-[(2-ethylphenyl)methoxy]-3-oxopropyl]sulfanylpropanoate (CID 154411294) is (2-ethylphenyl)methyl 3-[3-[(2-ethylphenyl)methoxy]-3-oxopropyl]sulfanylpropanoate.
What is the SMILES notation for (2-ethylphenyl)methyl 3-[3-[(2-ethylphenyl)methoxy]-3-oxopropyl]sulfanylpropanoate?
The canonical SMILES for (2-ethylphenyl)methyl 3-[3-[(2-ethylphenyl)methoxy]-3-oxopropyl]sulfanylpropanoate is CCc1ccccc1COC(=O)CCSCCC(=O)OCc1ccccc1CC.
What is the InChIKey of (2-ethylphenyl)methyl 3-[3-[(2-ethylphenyl)methoxy]-3-oxopropyl]sulfanylpropanoate?
The InChIKey is WRMKJGMTDAPPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O4S/c1-3-19-9-5-7-11-21(19)17-27-23(25)13-15-29-16-14-24(26)28-18-22-12-8-6-10-20(22)4-2/h5-12H,3-4,13-18H2,1-2H3.
What are the key properties of (2-ethylphenyl)methyl 3-[3-[(2-ethylphenyl)methoxy]-3-oxopropyl]sulfanylpropanoate?
(2-ethylphenyl)methyl 3-[3-[(2-ethylphenyl)methoxy]-3-oxopropyl]sulfanylpropanoate has a molecular weight of 414.57 g/mol, XLogP of 5.11, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylphenyl)methyl 3-[3-[(2-ethylphenyl)methoxy]-3-oxopropyl]sulfanylpropanoate is sourced from PubChem (CID 154411294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).