ethyl (2R)-2-acetylsulfanylpropanoate

C7H12O3S — CID 11008457

IUPACethyl (2R)-2-acetylsulfanylpropanoate
SMILESCCOC(=O)[C@@H](C)SC(C)=O
InChIInChI=1S/C7H12O3S/c1-4-10-7(9)5(2)11-6(3)8/h5H,4H2,1-3H3/t5-/m1/s1
InChIKeySHYCVOVNGMKRFF-RXMQYKEDSA-N
MW176.24 g/mol
LogP1.22
Rot. Bonds3

About ethyl (2R)-2-acetylsulfanylpropanoate

ethyl (2R)-2-acetylsulfanylpropanoate (PubChem CID 11008457) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is ethyl (2R)-2-acetylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-acetylsulfanylpropanoate
PubChem CID11008457
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Nameethyl (2R)-2-acetylsulfanylpropanoate
SMILESCCOC(=O)[C@@H](C)SC(C)=O
InChIInChI=1S/C7H12O3S/c1-4-10-7(9)5(2)11-6(3)8/h5H,4H2,1-3H3/t5-/m1/s1
InChIKeySHYCVOVNGMKRFF-RXMQYKEDSA-N
XLogP1.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-mercaptopropionate
CID 21625
Methyl 3-methylthiopropionate
CID 61641
Ethyl 3-(methylthio)propionate
CID 61592
Ethyl (methylthio)acetate
CID 78199
Propyl 2-mercaptopropionate
CID 22251515
Ethyl 4-(acetylthio)butyrate
CID 54048924
3-(Methylthio)propyl acetate
CID 85519
3,3'-Thiobis(methyl propionate)
CID 77781
Ethyl 2-mercaptopropionate
CID 519709
Diethyl thiodipropionate
CID 69603
2,2'-Thiodiethanol diacetate
CID 20270
Propanoic acid, 3,3'-thiobis-, 1,1'-dibutyl ester
CID 81460

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-acetylsulfanylpropanoate?
The IUPAC name of ethyl (2R)-2-acetylsulfanylpropanoate (CID 11008457) is ethyl (2R)-2-acetylsulfanylpropanoate.
What is the SMILES notation for ethyl (2R)-2-acetylsulfanylpropanoate?
The canonical SMILES for ethyl (2R)-2-acetylsulfanylpropanoate is CCOC(=O)[C@@H](C)SC(C)=O.
What is the InChIKey of ethyl (2R)-2-acetylsulfanylpropanoate?
The InChIKey is SHYCVOVNGMKRFF-RXMQYKEDSA-N. The full InChI is InChI=1S/C7H12O3S/c1-4-10-7(9)5(2)11-6(3)8/h5H,4H2,1-3H3/t5-/m1/s1.
What are the key properties of ethyl (2R)-2-acetylsulfanylpropanoate?
ethyl (2R)-2-acetylsulfanylpropanoate has a molecular weight of 176.24 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-acetylsulfanylpropanoate is sourced from PubChem (CID 11008457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).