ethyl 2-prop-2-enylsulfanylpropanoate

C8H14O2S — CID 75790741

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

About ethyl 2-prop-2-enylsulfanylpropanoate

ethyl 2-prop-2-enylsulfanylpropanoate (PubChem CID 75790741) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is ethyl 2-prop-2-enylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-prop-2-enylsulfanylpropanoate
PubChem CID75790741
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Nameethyl 2-prop-2-enylsulfanylpropanoate
SMILESC=CCSC(C)C(=O)OCC
InChIInChI=1S/C8H14O2S/c1-4-6-11-7(3)8(9)10-5-2/h4,7H,1,5-6H2,2-3H3
InChIKeyNVYNHARELOCUQN-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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Related Compounds

Methyl allylthioacetate
CID 144567
Diallyl thiodiacetate
CID 22740
Ethyl 3-(prop-2-enyldisulfanyl)propanoate
CID 127050045
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
Propionic acid, 3-(allylthio)-, methyl ester
CID 560220
Ethyl 2-ethylsulfanylpenta-3,4-dienoate
CID 11735592
1-Vinylthio-2-propionyloxyethane
CID 129808379
Ethyl {[2-(prop-1-en-2-yloxy)ethyl]sulfanyl}acetate
CID 145713962
Allylsulfanyl-difluoro-acetic acid ethyl ester
CID 99983069

Frequently Asked Questions

What is the IUPAC name of ethyl 2-prop-2-enylsulfanylpropanoate?
The IUPAC name of ethyl 2-prop-2-enylsulfanylpropanoate (CID 75790741) is ethyl 2-prop-2-enylsulfanylpropanoate.
What is the SMILES notation for ethyl 2-prop-2-enylsulfanylpropanoate?
The canonical SMILES for ethyl 2-prop-2-enylsulfanylpropanoate is C=CCSC(C)C(=O)OCC.
What is the InChIKey of ethyl 2-prop-2-enylsulfanylpropanoate?
The InChIKey is NVYNHARELOCUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-4-6-11-7(3)8(9)10-5-2/h4,7H,1,5-6H2,2-3H3.
What are the key properties of ethyl 2-prop-2-enylsulfanylpropanoate?
ethyl 2-prop-2-enylsulfanylpropanoate 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 ethyl 2-prop-2-enylsulfanylpropanoate is sourced from PubChem (CID 75790741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).