methyl 2-prop-2-enylsulfanylbutanoate

C8H14O2S — CID 19076144

IUPACmethyl 2-prop-2-enylsulfanylbutanoate
SMILESC=CCSC(CC)C(=O)OC
InChIInChI=1S/C8H14O2S/c1-4-6-11-7(5-2)8(9)10-3/h4,7H,1,5-6H2,2-3H3
InChIKeyPRXDEZFYOXPZMR-UHFFFAOYSA-N
MW174.26 g/mol
LogP1.86
Rot. Bonds5

About methyl 2-prop-2-enylsulfanylbutanoate

methyl 2-prop-2-enylsulfanylbutanoate (PubChem CID 19076144) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is methyl 2-prop-2-enylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-prop-2-enylsulfanylbutanoate
PubChem CID19076144
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Namemethyl 2-prop-2-enylsulfanylbutanoate
SMILESC=CCSC(CC)C(=O)OC
InChIInChI=1S/C8H14O2S/c1-4-6-11-7(5-2)8(9)10-3/h4,7H,1,5-6H2,2-3H3
InChIKeyPRXDEZFYOXPZMR-UHFFFAOYSA-N
XLogP1.86
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 ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-prop-2-enylsulfanylbutanoate?
The IUPAC name of methyl 2-prop-2-enylsulfanylbutanoate (CID 19076144) is methyl 2-prop-2-enylsulfanylbutanoate.
What is the SMILES notation for methyl 2-prop-2-enylsulfanylbutanoate?
The canonical SMILES for methyl 2-prop-2-enylsulfanylbutanoate is C=CCSC(CC)C(=O)OC.
What is the InChIKey of methyl 2-prop-2-enylsulfanylbutanoate?
The InChIKey is PRXDEZFYOXPZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-4-6-11-7(5-2)8(9)10-3/h4,7H,1,5-6H2,2-3H3.
What are the key properties of methyl 2-prop-2-enylsulfanylbutanoate?
methyl 2-prop-2-enylsulfanylbutanoate has a molecular weight of 174.26 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-prop-2-enylsulfanylbutanoate is sourced from PubChem (CID 19076144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).