ethyl 5-hex-3-en-3-ylsulfanylpentanoate

C13H24O2S — CID 85439379

IUPACethyl 5-hex-3-en-3-ylsulfanylpentanoate
SMILESCCC=C(CC)SCCCCC(=O)OCC
InChIInChI=1S/C13H24O2S/c1-4-9-12(5-2)16-11-8-7-10-13(14)15-6-3/h9H,4-8,10-11H2,1-3H3
InChIKeyOTLJLRFNDVUPBH-UHFFFAOYSA-N
MW244.40 g/mol
LogP4.16
Rot. Bonds9

About ethyl 5-hex-3-en-3-ylsulfanylpentanoate

ethyl 5-hex-3-en-3-ylsulfanylpentanoate (PubChem CID 85439379) has the molecular formula C13H24O2S and a molecular weight of 244.40 g/mol. Its IUPAC name is ethyl 5-hex-3-en-3-ylsulfanylpentanoate.

Molecular Properties

Compound Nameethyl 5-hex-3-en-3-ylsulfanylpentanoate
PubChem CID85439379
Molecular FormulaC13H24O2S
Molecular Weight244.40 g/mol
Exact Mass244.15
IUPAC Nameethyl 5-hex-3-en-3-ylsulfanylpentanoate
SMILESCCC=C(CC)SCCCCC(=O)OCC
InChIInChI=1S/C13H24O2S/c1-4-9-12(5-2)16-11-8-7-10-13(14)15-6-3/h9H,4-8,10-11H2,1-3H3
InChIKeyOTLJLRFNDVUPBH-UHFFFAOYSA-N
XLogP4.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 54.16
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

ethyl (E)-2-methylsulfanyloct-6-enoate
CID 10889323
ethyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate
CID 13122693
Ethyl 2-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
CID 134917624
Ethyl 4-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
CID 134917838
3-methylbut-2-enyl 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylate
CID 134988575
Ethyl 2,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
CID 134988896
CID 380707
CID 380707
Ethyl 8,9-dimethyl-3,4,6,7-tetrahydro-2H-1,5-dithionine-6-carboxylate
CID 3004986
5-(1-Ethyl-but-1-enylsulfanyl)-pentanoic acid ethyl ester
CID 12429508
methyl (4E)-2-(methylsulfanyl)-4-nonenoate
CID 24972016
ethyl (5Z,8Z,11Z,14Z,17Z)-2-ethylsulfanylicosa-5,8,11,14,17-pentaenoate
CID 25122280
ethyl 2-((5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenylthio)butanoate
CID 44596131

Frequently Asked Questions

What is the IUPAC name of ethyl 5-hex-3-en-3-ylsulfanylpentanoate?
The IUPAC name of ethyl 5-hex-3-en-3-ylsulfanylpentanoate (CID 85439379) is ethyl 5-hex-3-en-3-ylsulfanylpentanoate.
What is the SMILES notation for ethyl 5-hex-3-en-3-ylsulfanylpentanoate?
The canonical SMILES for ethyl 5-hex-3-en-3-ylsulfanylpentanoate is CCC=C(CC)SCCCCC(=O)OCC.
What is the InChIKey of ethyl 5-hex-3-en-3-ylsulfanylpentanoate?
The InChIKey is OTLJLRFNDVUPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2S/c1-4-9-12(5-2)16-11-8-7-10-13(14)15-6-3/h9H,4-8,10-11H2,1-3H3.
What are the key properties of ethyl 5-hex-3-en-3-ylsulfanylpentanoate?
ethyl 5-hex-3-en-3-ylsulfanylpentanoate has a molecular weight of 244.40 g/mol, XLogP of 4.16, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hex-3-en-3-ylsulfanylpentanoate is sourced from PubChem (CID 85439379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).