methyl 3-(2-acetyloxyethylsulfanyl)propanoate

C8H14O4S — CID 102218303

IUPACmethyl 3-(2-acetyloxyethylsulfanyl)propanoate
SMILESCOC(=O)CCSCCOC(C)=O
InChIInChI=1S/C8H14O4S/c1-7(9)12-4-6-13-5-3-8(10)11-2/h3-6H2,1-2H3
InChIKeyLHMDIXCNMWPAIY-UHFFFAOYSA-N
MW206.26 g/mol
LogP0.85
Rot. Bonds6

About methyl 3-(2-acetyloxyethylsulfanyl)propanoate

methyl 3-(2-acetyloxyethylsulfanyl)propanoate (PubChem CID 102218303) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is methyl 3-(2-acetyloxyethylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-acetyloxyethylsulfanyl)propanoate
PubChem CID102218303
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Namemethyl 3-(2-acetyloxyethylsulfanyl)propanoate
SMILESCOC(=O)CCSCCOC(C)=O
InChIInChI=1S/C8H14O4S/c1-7(9)12-4-6-13-5-3-8(10)11-2/h3-6H2,1-2H3
InChIKeyLHMDIXCNMWPAIY-UHFFFAOYSA-N
XLogP0.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 50.85
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

Methyl 3-methylthiopropionate
CID 61641
Ethyl 3-(methylthio)propionate
CID 61592
Methionyl butyrate
CID 85520
Ethyl 4-(acetylthio)butyrate
CID 54048924
3-(Methylthio)propyl acetate
CID 85519
3,3'-Thiobis(methyl propionate)
CID 77781
Diethyl thiodipropionate
CID 69603
2,2'-Thiodiethanol diacetate
CID 20270
Propanoic acid, 3,3'-thiobis-, 1,1'-dibutyl ester
CID 81460
Ethyl 4-(methylthio)butyrate
CID 5463935
Ethyl 3-(methylthio)butyrate
CID 22213645
Diethyl 2,2'-thiodiacetate
CID 70216

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-acetyloxyethylsulfanyl)propanoate?
The IUPAC name of methyl 3-(2-acetyloxyethylsulfanyl)propanoate (CID 102218303) is methyl 3-(2-acetyloxyethylsulfanyl)propanoate.
What is the SMILES notation for methyl 3-(2-acetyloxyethylsulfanyl)propanoate?
The canonical SMILES for methyl 3-(2-acetyloxyethylsulfanyl)propanoate is COC(=O)CCSCCOC(C)=O.
What is the InChIKey of methyl 3-(2-acetyloxyethylsulfanyl)propanoate?
The InChIKey is LHMDIXCNMWPAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-7(9)12-4-6-13-5-3-8(10)11-2/h3-6H2,1-2H3.
What are the key properties of methyl 3-(2-acetyloxyethylsulfanyl)propanoate?
methyl 3-(2-acetyloxyethylsulfanyl)propanoate has a molecular weight of 206.26 g/mol, XLogP of 0.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-acetyloxyethylsulfanyl)propanoate is sourced from PubChem (CID 102218303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).