methyl (2R)-2-methyl-3-prop-2-enylsulfanylpropanoate

C8H14O2S — CID 88591345

IUPACmethyl (2R)-2-methyl-3-prop-2-enylsulfanylpropanoate
SMILESC=CCSC[C@H](C)C(=O)OC
InChIInChI=1S/C8H14O2S/c1-4-5-11-6-7(2)8(9)10-3/h4,7H,1,5-6H2,2-3H3/t7-/m0/s1
InChIKeyPLUDCDTXJAQWJF-ZETCQYMHSA-N
MW174.26 g/mol
LogP1.71
Rot. Bonds5

About methyl (2R)-2-methyl-3-prop-2-enylsulfanylpropanoate

methyl (2R)-2-methyl-3-prop-2-enylsulfanylpropanoate (PubChem CID 88591345) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is methyl (2R)-2-methyl-3-prop-2-enylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-methyl-3-prop-2-enylsulfanylpropanoate
PubChem CID88591345
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Namemethyl (2R)-2-methyl-3-prop-2-enylsulfanylpropanoate
SMILESC=CCSC[C@H](C)C(=O)OC
InChIInChI=1S/C8H14O2S/c1-4-5-11-6-7(2)8(9)10-3/h4,7H,1,5-6H2,2-3H3/t7-/m0/s1
InChIKeyPLUDCDTXJAQWJF-ZETCQYMHSA-N
XLogP1.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl allylthioacetate
CID 144567
Ethyl 3-(allylsulfanyl)propanoate
CID 534256
Propionic acid, 3-(allylthio)-, butyl ester
CID 534800
Propionic acid, 3-(allylthio)-, methyl ester
CID 560220
Ethyl 2-prop-2-enylsulfanylpropanoate
CID 75790741
3-[Methyl(prop-2-enyl)sulfonio]propanoate
CID 178327559
Propionic acid, 3-(allylthio)-, propyl ester
CID 534489
Propionic acid, 3-(allylthio)-, isobutyl ester
CID 545376
Propionic acid, 3-(allylthio)-, tert-butyl ester
CID 545440
Methyl 2-but-3-enylsulfanylacetate
CID 10702112
Methyl 2,3-dihydrothiophene-3-carboxylate
CID 13430677
Methyl 2-prop-2-enylsulfanylbutanoate
CID 19076144

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-methyl-3-prop-2-enylsulfanylpropanoate?
The IUPAC name of methyl (2R)-2-methyl-3-prop-2-enylsulfanylpropanoate (CID 88591345) is methyl (2R)-2-methyl-3-prop-2-enylsulfanylpropanoate.
What is the SMILES notation for methyl (2R)-2-methyl-3-prop-2-enylsulfanylpropanoate?
The canonical SMILES for methyl (2R)-2-methyl-3-prop-2-enylsulfanylpropanoate is C=CCSC[C@H](C)C(=O)OC.
What is the InChIKey of methyl (2R)-2-methyl-3-prop-2-enylsulfanylpropanoate?
The InChIKey is PLUDCDTXJAQWJF-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H14O2S/c1-4-5-11-6-7(2)8(9)10-3/h4,7H,1,5-6H2,2-3H3/t7-/m0/s1.
What are the key properties of methyl (2R)-2-methyl-3-prop-2-enylsulfanylpropanoate?
methyl (2R)-2-methyl-3-prop-2-enylsulfanylpropanoate has a molecular weight of 174.26 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-methyl-3-prop-2-enylsulfanylpropanoate is sourced from PubChem (CID 88591345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).