methyl 3-prop-2-enylsulfanylpropanoate

C7H12O2S — CID 560220

IUPACmethyl 3-prop-2-enylsulfanylpropanoate
SMILESC=CCSCCC(=O)OC
InChIInChI=1S/C7H12O2S/c1-3-5-10-6-4-7(8)9-2/h3H,1,4-6H2,2H3
InChIKeyRYRCRXYTZXLNLG-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.47
Rot. Bonds5

About methyl 3-prop-2-enylsulfanylpropanoate

methyl 3-prop-2-enylsulfanylpropanoate (PubChem CID 560220) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is methyl 3-prop-2-enylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-prop-2-enylsulfanylpropanoate
PubChem CID560220
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Namemethyl 3-prop-2-enylsulfanylpropanoate
SMILESC=CCSCCC(=O)OC
InChIInChI=1S/C7H12O2S/c1-3-5-10-6-4-7(8)9-2/h3H,1,4-6H2,2H3
InChIKeyRYRCRXYTZXLNLG-UHFFFAOYSA-N
XLogP1.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.47
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 [(prop-2-en-1-yl)sulfanyl]acetate
CID 12717294
Ethyl 3-(allylsulfanyl)propanoate
CID 534256
Propionic acid, 3-(allylthio)-, butyl ester
CID 534800
Propionic acid, 3-(allylthio)-, sec-butyl ester
CID 535126
Ethyl 2-prop-2-enylsulfanylpropanoate
CID 75790741
3-[Methyl(prop-2-enyl)sulfonio]propanoate
CID 178327559
Methyl 3-(prop-2-enyldisulfanyl)propanoate
CID 178327561
Propionic acid, 3-(allylthio)-, propyl ester
CID 534489
Propionic acid, 3-(allylthio)-, isopropyl ester
CID 535128
Propionic acid, 3-(allylthio)-, isobutyl ester
CID 545376
Methyl 2-but-3-enylsulfanylacetate
CID 10702112

Frequently Asked Questions

What is the IUPAC name of methyl 3-prop-2-enylsulfanylpropanoate?
The IUPAC name of methyl 3-prop-2-enylsulfanylpropanoate (CID 560220) is methyl 3-prop-2-enylsulfanylpropanoate.
What is the SMILES notation for methyl 3-prop-2-enylsulfanylpropanoate?
The canonical SMILES for methyl 3-prop-2-enylsulfanylpropanoate is C=CCSCCC(=O)OC.
What is the InChIKey of methyl 3-prop-2-enylsulfanylpropanoate?
The InChIKey is RYRCRXYTZXLNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-3-5-10-6-4-7(8)9-2/h3H,1,4-6H2,2H3.
What are the key properties of methyl 3-prop-2-enylsulfanylpropanoate?
methyl 3-prop-2-enylsulfanylpropanoate has a molecular weight of 160.24 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-prop-2-enylsulfanylpropanoate is sourced from PubChem (CID 560220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).