ethyl 3-[(E)-hex-1-enyl]sulfanylpropanoate

C11H20O2S — CID 10656373

IUPACethyl 3-[(E)-hex-1-enyl]sulfanylpropanoate
SMILESCCCC/C=C/SCCC(=O)OCC
InChIInChI=1S/C11H20O2S/c1-3-5-6-7-9-14-10-8-11(12)13-4-2/h7,9H,3-6,8,10H2,1-2H3/b9-7+
InChIKeyHLGWYBOKSIYEJH-VQHVLOKHSA-N
MW216.35 g/mol
LogP3.38
Rot. Bonds8

About ethyl 3-[(E)-hex-1-enyl]sulfanylpropanoate

ethyl 3-[(E)-hex-1-enyl]sulfanylpropanoate (PubChem CID 10656373) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is ethyl 3-[(E)-hex-1-enyl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-[(E)-hex-1-enyl]sulfanylpropanoate
PubChem CID10656373
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Nameethyl 3-[(E)-hex-1-enyl]sulfanylpropanoate
SMILESCCCC/C=C/SCCC(=O)OCC
InChIInChI=1S/C11H20O2S/c1-3-5-6-7-9-14-10-8-11(12)13-4-2/h7,9H,3-6,8,10H2,1-2H3/b9-7+
InChIKeyHLGWYBOKSIYEJH-VQHVLOKHSA-N
XLogP3.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Pentenoic acid, 2-(methylthio)-, ethyl ester
CID 10954024
Ethyl 3-(allylsulfanyl)propanoate
CID 534256
Propionic acid, 3-(allylthio)-, butyl ester
CID 534800
ethyl 3,4-dihydro-2H-thiopyran-2-carboxylate
CID 14223554
Ethyl 2-ethylsulfanyl-3-methylpent-4-enoate
CID 24974599
(Z)-3-hexenyl 3-(methylthio)propanoate
CID 91748568
Propionic acid, 3-(allylthio)-, propyl ester
CID 534489
ethyl 3-[(E)-3,3-dimethylbut-1-enyl]sulfanylpropanoate
CID 10584847
ethyl (Z)-4-butylsulfanyl-2-ethenyl-4-methylselanylbut-3-enoate
CID 15507803
methyl (4E)-2-(methylsulfanyl)-4-nonenoate
CID 24972016
Ethyl 2-cyclohexylsulfanylpent-4-enoate
CID 132546126
Ethyl 2,3-dihydrothiophene-2-carboxylate
CID 18707249

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(E)-hex-1-enyl]sulfanylpropanoate?
The IUPAC name of ethyl 3-[(E)-hex-1-enyl]sulfanylpropanoate (CID 10656373) is ethyl 3-[(E)-hex-1-enyl]sulfanylpropanoate.
What is the SMILES notation for ethyl 3-[(E)-hex-1-enyl]sulfanylpropanoate?
The canonical SMILES for ethyl 3-[(E)-hex-1-enyl]sulfanylpropanoate is CCCC/C=C/SCCC(=O)OCC.
What is the InChIKey of ethyl 3-[(E)-hex-1-enyl]sulfanylpropanoate?
The InChIKey is HLGWYBOKSIYEJH-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H20O2S/c1-3-5-6-7-9-14-10-8-11(12)13-4-2/h7,9H,3-6,8,10H2,1-2H3/b9-7+.
What are the key properties of ethyl 3-[(E)-hex-1-enyl]sulfanylpropanoate?
ethyl 3-[(E)-hex-1-enyl]sulfanylpropanoate has a molecular weight of 216.35 g/mol, XLogP of 3.38, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(E)-hex-1-enyl]sulfanylpropanoate is sourced from PubChem (CID 10656373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).