2-[3-[2-(4-methylphenyl)ethylsulfanyl]propanoyloxy]ethyl 3-[2-(4-methylphenyl)ethylsulfanyl]propanoate

C26H34O4S2 — CID 144937728

IUPAC2-[3-[2-(4-methylphenyl)ethylsulfanyl]propanoyloxy]ethyl 3-[2-(4-methylphenyl)ethylsulfanyl]propanoate
SMILESCc1ccc(CCSCCC(=O)OCCOC(=O)CCSCCc2ccc(C)cc2)cc1
InChIInChI=1S/C26H34O4S2/c1-21-3-7-23(8-4-21)11-17-31-19-13-25(27)29-15-16-30-26(28)14-20-32-18-12-24-9-5-22(2)6-10-24/h3-10H,11-20H2,1-2H3
InChIKeyOTHNVAZITRUUNU-UHFFFAOYSA-N
MW474.69 g/mol
LogP5.42
Rot. Bonds15

About 2-[3-[2-(4-methylphenyl)ethylsulfanyl]propanoyloxy]ethyl 3-[2-(4-methylphenyl)ethylsulfanyl]propanoate

2-[3-[2-(4-methylphenyl)ethylsulfanyl]propanoyloxy]ethyl 3-[2-(4-methylphenyl)ethylsulfanyl]propanoate (PubChem CID 144937728) has the molecular formula C26H34O4S2 and a molecular weight of 474.69 g/mol. Its IUPAC name is 2-[3-[2-(4-methylphenyl)ethylsulfanyl]propanoyloxy]ethyl 3-[2-(4-methylphenyl)ethylsulfanyl]propanoate.

Molecular Properties

Compound Name2-[3-[2-(4-methylphenyl)ethylsulfanyl]propanoyloxy]ethyl 3-[2-(4-methylphenyl)ethylsulfanyl]propanoate
PubChem CID144937728
Molecular FormulaC26H34O4S2
Molecular Weight474.69 g/mol
Exact Mass474.19
IUPAC Name2-[3-[2-(4-methylphenyl)ethylsulfanyl]propanoyloxy]ethyl 3-[2-(4-methylphenyl)ethylsulfanyl]propanoate
SMILESCc1ccc(CCSCCC(=O)OCCOC(=O)CCSCCc2ccc(C)cc2)cc1
InChIInChI=1S/C26H34O4S2/c1-21-3-7-23(8-4-21)11-17-31-19-13-25(27)29-15-16-30-26(28)14-20-32-18-12-24-9-5-22(2)6-10-24/h3-10H,11-20H2,1-2H3
InChIKeyOTHNVAZITRUUNU-UHFFFAOYSA-N
XLogP5.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.69
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenyl)ethyl 3-(4-hydroxyphenyl)propanoate
CID 58446609
2-[2-(4-methylphenyl)ethylsulfanyl]ethanamine
CID 94766822
2-[2-(4-methylphenyl)ethylsulfanyl]acetic acid
CID 28813923
methyl 3-[(4-methylphenyl)methylsulfanyl]propanoate
CID 17380371
2-(3-hydroxy-4-methylphenyl)ethyl 3-[3-[2-(3,4-dihydroxyphenyl)ethoxy]-3-oxopropyl]sulfanylpropanoate
CID 158529671
dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate;toluene
CID 175484782
ethyl 4-(4-methylphenyl)butanoate
CID 10013221
ethyl propanoate;2-(4-methylphenyl)ethyl propanoate
CID 156540203
butyl 3-(4-methylphenyl)sulfanylpropanoate
CID 10824720
(2-amino-2-oxoethyl) 3-(4-methylphenyl)sulfanylpropanoate
CID 2583585
ethane;3-(4-methylphenyl)propanamide
CID 142510251
1-O-ethyl 4-O-[(4-methylphenyl)methyl] butanedioate
CID 91703852

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-methylphenyl)ethylsulfanyl]propanoyloxy]ethyl 3-[2-(4-methylphenyl)ethylsulfanyl]propanoate?
The IUPAC name of 2-[3-[2-(4-methylphenyl)ethylsulfanyl]propanoyloxy]ethyl 3-[2-(4-methylphenyl)ethylsulfanyl]propanoate (CID 144937728) is 2-[3-[2-(4-methylphenyl)ethylsulfanyl]propanoyloxy]ethyl 3-[2-(4-methylphenyl)ethylsulfanyl]propanoate.
What is the SMILES notation for 2-[3-[2-(4-methylphenyl)ethylsulfanyl]propanoyloxy]ethyl 3-[2-(4-methylphenyl)ethylsulfanyl]propanoate?
The canonical SMILES for 2-[3-[2-(4-methylphenyl)ethylsulfanyl]propanoyloxy]ethyl 3-[2-(4-methylphenyl)ethylsulfanyl]propanoate is Cc1ccc(CCSCCC(=O)OCCOC(=O)CCSCCc2ccc(C)cc2)cc1.
What is the InChIKey of 2-[3-[2-(4-methylphenyl)ethylsulfanyl]propanoyloxy]ethyl 3-[2-(4-methylphenyl)ethylsulfanyl]propanoate?
The InChIKey is OTHNVAZITRUUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O4S2/c1-21-3-7-23(8-4-21)11-17-31-19-13-25(27)29-15-16-30-26(28)14-20-32-18-12-24-9-5-22(2)6-10-24/h3-10H,11-20H2,1-2H3.
What are the key properties of 2-[3-[2-(4-methylphenyl)ethylsulfanyl]propanoyloxy]ethyl 3-[2-(4-methylphenyl)ethylsulfanyl]propanoate?
2-[3-[2-(4-methylphenyl)ethylsulfanyl]propanoyloxy]ethyl 3-[2-(4-methylphenyl)ethylsulfanyl]propanoate has a molecular weight of 474.69 g/mol, XLogP of 5.42, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4-methylphenyl)ethylsulfanyl]propanoyloxy]ethyl 3-[2-(4-methylphenyl)ethylsulfanyl]propanoate is sourced from PubChem (CID 144937728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).