butyl 3-(2-acetyloxypropylsulfanyl)propanoate

C12H22O4S — CID 102524362

IUPACbutyl 3-(2-acetyloxypropylsulfanyl)propanoate
SMILESCCCCOC(=O)CCSCC(C)OC(C)=O
InChIInChI=1S/C12H22O4S/c1-4-5-7-15-12(14)6-8-17-9-10(2)16-11(3)13/h10H,4-9H2,1-3H3
InChIKeyQNAYJAJKPZYQHG-UHFFFAOYSA-N
MW262.37 g/mol
LogP2.40
Rot. Bonds9

About butyl 3-(2-acetyloxypropylsulfanyl)propanoate

butyl 3-(2-acetyloxypropylsulfanyl)propanoate (PubChem CID 102524362) has the molecular formula C12H22O4S and a molecular weight of 262.37 g/mol. Its IUPAC name is butyl 3-(2-acetyloxypropylsulfanyl)propanoate.

Molecular Properties

Compound Namebutyl 3-(2-acetyloxypropylsulfanyl)propanoate
PubChem CID102524362
Molecular FormulaC12H22O4S
Molecular Weight262.37 g/mol
Exact Mass262.12
IUPAC Namebutyl 3-(2-acetyloxypropylsulfanyl)propanoate
SMILESCCCCOC(=O)CCSCC(C)OC(C)=O
InChIInChI=1S/C12H22O4S/c1-4-5-7-15-12(14)6-8-17-9-10(2)16-11(3)13/h10H,4-9H2,1-3H3
InChIKeyQNAYJAJKPZYQHG-UHFFFAOYSA-N
XLogP2.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 52.40
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

Methionyl butyrate
CID 85520
Ethyl 4-(acetylthio)butyrate
CID 54048924
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
Pentyl 3-(methylthio)propionate
CID 548370
Butyl 3-(methylthio)propanoate
CID 16751161
Ethyl 3-(ethylthio)butyrate
CID 3021670
Dithiothreitol tetraacetate
CID 162250
Diethyl 2,2'-sulfanediylbis(3-oxobutanoate)
CID 230857

Frequently Asked Questions

What is the IUPAC name of butyl 3-(2-acetyloxypropylsulfanyl)propanoate?
The IUPAC name of butyl 3-(2-acetyloxypropylsulfanyl)propanoate (CID 102524362) is butyl 3-(2-acetyloxypropylsulfanyl)propanoate.
What is the SMILES notation for butyl 3-(2-acetyloxypropylsulfanyl)propanoate?
The canonical SMILES for butyl 3-(2-acetyloxypropylsulfanyl)propanoate is CCCCOC(=O)CCSCC(C)OC(C)=O.
What is the InChIKey of butyl 3-(2-acetyloxypropylsulfanyl)propanoate?
The InChIKey is QNAYJAJKPZYQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4S/c1-4-5-7-15-12(14)6-8-17-9-10(2)16-11(3)13/h10H,4-9H2,1-3H3.
What are the key properties of butyl 3-(2-acetyloxypropylsulfanyl)propanoate?
butyl 3-(2-acetyloxypropylsulfanyl)propanoate has a molecular weight of 262.37 g/mol, XLogP of 2.40, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(2-acetyloxypropylsulfanyl)propanoate is sourced from PubChem (CID 102524362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).