hex-3-enyl 3-propylsulfanylbutanoate

C13H24O2S — CID 54191495

IUPAChex-3-enyl 3-propylsulfanylbutanoate
SMILESCCC=CCCOC(=O)CC(C)SCCC
InChIInChI=1S/C13H24O2S/c1-4-6-7-8-9-15-13(14)11-12(3)16-10-5-2/h6-7,12H,4-5,8-11H2,1-3H3
InChIKeyPIVHFDNWILYZSK-UHFFFAOYSA-N
MW244.40 g/mol
LogP3.81
Rot. Bonds9

About hex-3-enyl 3-propylsulfanylbutanoate

hex-3-enyl 3-propylsulfanylbutanoate (PubChem CID 54191495) has the molecular formula C13H24O2S and a molecular weight of 244.40 g/mol. Its IUPAC name is hex-3-enyl 3-propylsulfanylbutanoate.

Molecular Properties

Compound Namehex-3-enyl 3-propylsulfanylbutanoate
PubChem CID54191495
Molecular FormulaC13H24O2S
Molecular Weight244.40 g/mol
Exact Mass244.15
IUPAC Namehex-3-enyl 3-propylsulfanylbutanoate
SMILESCCC=CCCOC(=O)CC(C)SCCC
InChIInChI=1S/C13H24O2S/c1-4-6-7-8-9-15-13(14)11-12(3)16-10-5-2/h6-7,12H,4-5,8-11H2,1-3H3
InChIKeyPIVHFDNWILYZSK-UHFFFAOYSA-N
XLogP3.81
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 ≤ 53.81
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'}

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Related Compounds

propyl 3-propylsulfanylbutanoate
CID 88902575
hex-3-enyl 3-oxo-4-propylsulfanylbutanoate
CID 54232258
bis(hex-3-enyl) propanedioate
CID 54313444
[(Z)-hex-3-enyl] octanoate
CID 5352267
hex-3-enyl nonanoate
CID 86233547
4-O-[(Z)-hex-3-enyl] 1-O-nonyl butanedioate
CID 91697895
1-O-decyl 4-O-[(E)-hex-3-enyl] butanedioate
CID 91697886
nona-3,6-dienyl butanoate
CID 175586179
6-O-[(E)-hex-3-enyl] 1-O-tridecyl hexanedioate
CID 91697998
1-O-ethyl 4-O-[(E)-hex-3-enyl] butanedioate
CID 91697922
[(E)-hex-3-enyl] 2-chloropropanoate
CID 5463678
[(E)-hex-3-enyl] 3-oxobutanoate
CID 6365957

Frequently Asked Questions

What is the IUPAC name of hex-3-enyl 3-propylsulfanylbutanoate?
The IUPAC name of hex-3-enyl 3-propylsulfanylbutanoate (CID 54191495) is hex-3-enyl 3-propylsulfanylbutanoate.
What is the SMILES notation for hex-3-enyl 3-propylsulfanylbutanoate?
The canonical SMILES for hex-3-enyl 3-propylsulfanylbutanoate is CCC=CCCOC(=O)CC(C)SCCC.
What is the InChIKey of hex-3-enyl 3-propylsulfanylbutanoate?
The InChIKey is PIVHFDNWILYZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2S/c1-4-6-7-8-9-15-13(14)11-12(3)16-10-5-2/h6-7,12H,4-5,8-11H2,1-3H3.
What are the key properties of hex-3-enyl 3-propylsulfanylbutanoate?
hex-3-enyl 3-propylsulfanylbutanoate has a molecular weight of 244.40 g/mol, XLogP of 3.81, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hex-3-enyl 3-propylsulfanylbutanoate is sourced from PubChem (CID 54191495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).