2-phenylpropan-2-yl 3-[3-oxo-3-(2-phenylpropan-2-yloxy)propyl]sulfanylpropanoate

C24H30O4S — CID 70006698

IUPAC2-phenylpropan-2-yl 3-[3-oxo-3-(2-phenylpropan-2-yloxy)propyl]sulfanylpropanoate
SMILESCC(C)(OC(=O)CCSCCC(=O)OC(C)(C)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H30O4S/c1-23(2,19-11-7-5-8-12-19)27-21(25)15-17-29-18-16-22(26)28-24(3,4)20-13-9-6-10-14-20/h5-14H,15-18H2,1-4H3
InChIKeyOTQHXCLZPJMJCS-UHFFFAOYSA-N
MW414.57 g/mol
LogP5.46
Rot. Bonds10

About 2-phenylpropan-2-yl 3-[3-oxo-3-(2-phenylpropan-2-yloxy)propyl]sulfanylpropanoate

2-phenylpropan-2-yl 3-[3-oxo-3-(2-phenylpropan-2-yloxy)propyl]sulfanylpropanoate (PubChem CID 70006698) has the molecular formula C24H30O4S and a molecular weight of 414.57 g/mol. Its IUPAC name is 2-phenylpropan-2-yl 3-[3-oxo-3-(2-phenylpropan-2-yloxy)propyl]sulfanylpropanoate.

Molecular Properties

Compound Name2-phenylpropan-2-yl 3-[3-oxo-3-(2-phenylpropan-2-yloxy)propyl]sulfanylpropanoate
PubChem CID70006698
Molecular FormulaC24H30O4S
Molecular Weight414.57 g/mol
Exact Mass414.19
IUPAC Name2-phenylpropan-2-yl 3-[3-oxo-3-(2-phenylpropan-2-yloxy)propyl]sulfanylpropanoate
SMILESCC(C)(OC(=O)CCSCCC(=O)OC(C)(C)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H30O4S/c1-23(2,19-11-7-5-8-12-19)27-21(25)15-17-29-18-16-22(26)28-24(3,4)20-13-9-6-10-14-20/h5-14H,15-18H2,1-4H3
InChIKeyOTQHXCLZPJMJCS-UHFFFAOYSA-N
XLogP5.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.57
LogP ≤ 55.46
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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Related Compounds

2-phenylpropan-2-yl 3-oxobutanoate
CID 13319262
2-phenylpropan-2-yl 2,2-dimethylbutanoate
CID 18730969
2-phenylpropan-2-yl 2-aminoacetate;2-phenylpropan-2-yl propanoate
CID 160872779
2-phenylpropan-2-yl 3-cyclopropyl-3-oxopropanoate
CID 138594023
2-phenylpropan-2-yl carbamate;propane
CID 175117543
trityl 3-aminosulfanylpropanoate
CID 174465881
2-phenylpropan-2-yl cyclopent-3-ene-1-carboxylate
CID 59475015
ethyl 3-[2-[[2-(tritylamino)acetyl]amino]ethylsulfanyl]propanoate
CID 121476383
methyl 2-oxo-3,3-diphenylbutanoate
CID 44668509
tert-butyl 3-[2-(1,3-dioxoisoindol-2-yl)-3-trityloxypropyl]sulfanylpropanoate
CID 11801840
2-phenylpropan-2-yl 2-methylidene-4-phenoxybutanoate
CID 142743805
2-[4-[2-[3-(oxiran-2-yl)propanoyloxy]propan-2-yl]phenyl]propan-2-yl 3-(oxiran-2-yl)propanoate
CID 20607536

Frequently Asked Questions

What is the IUPAC name of 2-phenylpropan-2-yl 3-[3-oxo-3-(2-phenylpropan-2-yloxy)propyl]sulfanylpropanoate?
The IUPAC name of 2-phenylpropan-2-yl 3-[3-oxo-3-(2-phenylpropan-2-yloxy)propyl]sulfanylpropanoate (CID 70006698) is 2-phenylpropan-2-yl 3-[3-oxo-3-(2-phenylpropan-2-yloxy)propyl]sulfanylpropanoate.
What is the SMILES notation for 2-phenylpropan-2-yl 3-[3-oxo-3-(2-phenylpropan-2-yloxy)propyl]sulfanylpropanoate?
The canonical SMILES for 2-phenylpropan-2-yl 3-[3-oxo-3-(2-phenylpropan-2-yloxy)propyl]sulfanylpropanoate is CC(C)(OC(=O)CCSCCC(=O)OC(C)(C)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-phenylpropan-2-yl 3-[3-oxo-3-(2-phenylpropan-2-yloxy)propyl]sulfanylpropanoate?
The InChIKey is OTQHXCLZPJMJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O4S/c1-23(2,19-11-7-5-8-12-19)27-21(25)15-17-29-18-16-22(26)28-24(3,4)20-13-9-6-10-14-20/h5-14H,15-18H2,1-4H3.
What are the key properties of 2-phenylpropan-2-yl 3-[3-oxo-3-(2-phenylpropan-2-yloxy)propyl]sulfanylpropanoate?
2-phenylpropan-2-yl 3-[3-oxo-3-(2-phenylpropan-2-yloxy)propyl]sulfanylpropanoate has a molecular weight of 414.57 g/mol, XLogP of 5.46, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpropan-2-yl 3-[3-oxo-3-(2-phenylpropan-2-yloxy)propyl]sulfanylpropanoate is sourced from PubChem (CID 70006698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).