methyl 2-acetylsulfanylpropanoate

C6H10O3S — CID 72585617

IUPACmethyl 2-acetylsulfanylpropanoate
SMILESCOC(=O)C(C)SC(C)=O
InChIInChI=1S/C6H10O3S/c1-4(6(8)9-3)10-5(2)7/h4H,1-3H3
InChIKeyGOGRIOAWPUZXLL-UHFFFAOYSA-N
MW162.21 g/mol
LogP0.83
Rot. Bonds2

About methyl 2-acetylsulfanylpropanoate

methyl 2-acetylsulfanylpropanoate (PubChem CID 72585617) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is methyl 2-acetylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-acetylsulfanylpropanoate
PubChem CID72585617
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Namemethyl 2-acetylsulfanylpropanoate
SMILESCOC(=O)C(C)SC(C)=O
InChIInChI=1S/C6H10O3S/c1-4(6(8)9-3)10-5(2)7/h4H,1-3H3
InChIKeyGOGRIOAWPUZXLL-UHFFFAOYSA-N
XLogP0.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 50.83
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

methyl 2-(dimethylcarbamothioylsulfanyl)propanoate
CID 86253353
methyl 2-(benzenecarbonothioylsulfanyl)propanoate
CID 86274493
methyl (2S)-3-hydroxy-2-(iodoamino)propanoate
CID 147455572
ethyl 2-methoxycarbonylsulfanylpropanoate
CID 122588539
methyl (2R)-2-hydroxypropanoate;methyl (2S)-2-hydroxypropanoate
CID 76960533
methyl 2-methylpropanoate;titanium
CID 174633551
methyl 2-aminopropanoate
CID 159707893
methyl 2-[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]sulfanylpropanoate
CID 78842889
dimethyl (2R,4R)-2,4-diacetylpentanedioate
CID 131845070
methyl (2R)-2-acetamidopropanoate
CID 6951031
methanol;methyl 2-hydroxypropanoate
CID 157321309
methyl (2S)-2-hydroxypropanoate;hydrochloride
CID 88631623

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetylsulfanylpropanoate?
The IUPAC name of methyl 2-acetylsulfanylpropanoate (CID 72585617) is methyl 2-acetylsulfanylpropanoate.
What is the SMILES notation for methyl 2-acetylsulfanylpropanoate?
The canonical SMILES for methyl 2-acetylsulfanylpropanoate is COC(=O)C(C)SC(C)=O.
What is the InChIKey of methyl 2-acetylsulfanylpropanoate?
The InChIKey is GOGRIOAWPUZXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c1-4(6(8)9-3)10-5(2)7/h4H,1-3H3.
What are the key properties of methyl 2-acetylsulfanylpropanoate?
methyl 2-acetylsulfanylpropanoate has a molecular weight of 162.21 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetylsulfanylpropanoate is sourced from PubChem (CID 72585617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).