butyl 3-(2-acetyloxy-3-propan-2-yloxypropyl)sulfanylpropanoate

C15H28O5S — CID 102524368

IUPACbutyl 3-(2-acetyloxy-3-propan-2-yloxypropyl)sulfanylpropanoate
SMILESCCCCOC(=O)CCSCC(COC(C)C)OC(C)=O
InChIInChI=1S/C15H28O5S/c1-5-6-8-18-15(17)7-9-21-11-14(20-13(4)16)10-19-12(2)3/h12,14H,5-11H2,1-4H3
InChIKeyRCIXLZNBJVFUQQ-UHFFFAOYSA-N
MW320.45 g/mol
LogP2.81
Rot. Bonds12

About butyl 3-(2-acetyloxy-3-propan-2-yloxypropyl)sulfanylpropanoate

butyl 3-(2-acetyloxy-3-propan-2-yloxypropyl)sulfanylpropanoate (PubChem CID 102524368) has the molecular formula C15H28O5S and a molecular weight of 320.45 g/mol. Its IUPAC name is butyl 3-(2-acetyloxy-3-propan-2-yloxypropyl)sulfanylpropanoate.

Molecular Properties

Compound Namebutyl 3-(2-acetyloxy-3-propan-2-yloxypropyl)sulfanylpropanoate
PubChem CID102524368
Molecular FormulaC15H28O5S
Molecular Weight320.45 g/mol
Exact Mass320.17
IUPAC Namebutyl 3-(2-acetyloxy-3-propan-2-yloxypropyl)sulfanylpropanoate
SMILESCCCCOC(=O)CCSCC(COC(C)C)OC(C)=O
InChIInChI=1S/C15H28O5S/c1-5-6-8-18-15(17)7-9-21-11-14(20-13(4)16)10-19-12(2)3/h12,14H,5-11H2,1-4H3
InChIKeyRCIXLZNBJVFUQQ-UHFFFAOYSA-N
XLogP2.81
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 52.81
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

Diethyl thiodipropionate
CID 69603
Propanoic acid, 3,3'-thiobis-, 1,1'-dibutyl ester
CID 81460
Dibutyl 2,2'-thiobisacetate
CID 77768
2,3-Dimercaptopropan-1-ol tributyrate
CID 194061
Propanoic acid, 3-(butylthio)-, ethyl ester
CID 109982
Butyl 3-(methylthio)propanoate
CID 16751161
Ethyl 3-(ethylthio)butyrate
CID 3021670
Dithiothreitol tetraacetate
CID 162250
Ethanethioic acid, S1,S1'-((2R,3R)-2,3-bis(acetyloxy)-1,4-butanediyl) ester
CID 100935
2,3-Bis(propanoylsulfanyl)propyl propanoate
CID 474235
Propan-2-yl 2-methylsulfanylbutanoate
CID 11816174
2,2'-Thiodiethyl dipropionate
CID 96346

Frequently Asked Questions

What is the IUPAC name of butyl 3-(2-acetyloxy-3-propan-2-yloxypropyl)sulfanylpropanoate?
The IUPAC name of butyl 3-(2-acetyloxy-3-propan-2-yloxypropyl)sulfanylpropanoate (CID 102524368) is butyl 3-(2-acetyloxy-3-propan-2-yloxypropyl)sulfanylpropanoate.
What is the SMILES notation for butyl 3-(2-acetyloxy-3-propan-2-yloxypropyl)sulfanylpropanoate?
The canonical SMILES for butyl 3-(2-acetyloxy-3-propan-2-yloxypropyl)sulfanylpropanoate is CCCCOC(=O)CCSCC(COC(C)C)OC(C)=O.
What is the InChIKey of butyl 3-(2-acetyloxy-3-propan-2-yloxypropyl)sulfanylpropanoate?
The InChIKey is RCIXLZNBJVFUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O5S/c1-5-6-8-18-15(17)7-9-21-11-14(20-13(4)16)10-19-12(2)3/h12,14H,5-11H2,1-4H3.
What are the key properties of butyl 3-(2-acetyloxy-3-propan-2-yloxypropyl)sulfanylpropanoate?
butyl 3-(2-acetyloxy-3-propan-2-yloxypropyl)sulfanylpropanoate has a molecular weight of 320.45 g/mol, XLogP of 2.81, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(2-acetyloxy-3-propan-2-yloxypropyl)sulfanylpropanoate is sourced from PubChem (CID 102524368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).