2-prop-2-enylsulfanylethyl 2-methylprop-2-enoate

C9H14O2S — CID 14957376

IUPAC2-prop-2-enylsulfanylethyl 2-methylprop-2-enoate
SMILESC=CCSCCOC(=O)C(=C)C
InChIInChI=1S/C9H14O2S/c1-4-6-12-7-5-11-9(10)8(2)3/h4H,1-2,5-7H2,3H3
InChIKeyQCWFKYNBXZNJDC-UHFFFAOYSA-N
MW186.28 g/mol
LogP2.02
Rot. Bonds6

About 2-prop-2-enylsulfanylethyl 2-methylprop-2-enoate

2-prop-2-enylsulfanylethyl 2-methylprop-2-enoate (PubChem CID 14957376) has the molecular formula C9H14O2S and a molecular weight of 186.28 g/mol. Its IUPAC name is 2-prop-2-enylsulfanylethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-prop-2-enylsulfanylethyl 2-methylprop-2-enoate
PubChem CID14957376
Molecular FormulaC9H14O2S
Molecular Weight186.28 g/mol
Exact Mass186.07
IUPAC Name2-prop-2-enylsulfanylethyl 2-methylprop-2-enoate
SMILESC=CCSCCOC(=O)C(=C)C
InChIInChI=1S/C9H14O2S/c1-4-6-12-7-5-11-9(10)8(2)3/h4H,1-2,5-7H2,3H3
InChIKeyQCWFKYNBXZNJDC-UHFFFAOYSA-N
XLogP2.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 52.02
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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2-(Ethylthio)ethyl acrylate
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Methacrylic acid, 2-(butylthio)ethyl ester
CID 31828
2,3-Epithiopropyl methacrylate
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2-Propenoic acid, 2-methyl-, 1,1'-(thiodi-2,1-ethanediyl) ester
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CID 10156538
2-(Methylthio)ethyl methacrylate
CID 3532725
ethyl (E)-4-ethylsulfanyl-4-oxobut-2-enoate
CID 13198664
Ethyl 2,5-dihydrothiophene-3-carboxylate
CID 45090302
Ethyl 2-[(tert-butylsulfanyl)methyl]prop-2-enoate
CID 13275959

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enylsulfanylethyl 2-methylprop-2-enoate?
The IUPAC name of 2-prop-2-enylsulfanylethyl 2-methylprop-2-enoate (CID 14957376) is 2-prop-2-enylsulfanylethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-prop-2-enylsulfanylethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-prop-2-enylsulfanylethyl 2-methylprop-2-enoate is C=CCSCCOC(=O)C(=C)C.
What is the InChIKey of 2-prop-2-enylsulfanylethyl 2-methylprop-2-enoate?
The InChIKey is QCWFKYNBXZNJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2S/c1-4-6-12-7-5-11-9(10)8(2)3/h4H,1-2,5-7H2,3H3.
What are the key properties of 2-prop-2-enylsulfanylethyl 2-methylprop-2-enoate?
2-prop-2-enylsulfanylethyl 2-methylprop-2-enoate has a molecular weight of 186.28 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enylsulfanylethyl 2-methylprop-2-enoate is sourced from PubChem (CID 14957376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).