[(Z)-hex-3-enyl] 3-methylsulfanylpropanoate

C10H18O2S — CID 91748568

IUPAC[(Z)-hex-3-enyl] 3-methylsulfanylpropanoate
SMILESCC/C=C\CCOC(=O)CCSC
InChIInChI=1S/C10H18O2S/c1-3-4-5-6-8-12-10(11)7-9-13-2/h4-5H,3,6-9H2,1-2H3/b5-4-
InChIKeyYQYJLDYTWFXZNJ-PLNGDYQASA-N
MW202.32 g/mol
LogP2.64
Rot. Bonds7

About [(Z)-hex-3-enyl] 3-methylsulfanylpropanoate

[(Z)-hex-3-enyl] 3-methylsulfanylpropanoate (PubChem CID 91748568) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is [(Z)-hex-3-enyl] 3-methylsulfanylpropanoate.

Molecular Properties

Compound Name[(Z)-hex-3-enyl] 3-methylsulfanylpropanoate
PubChem CID91748568
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Name[(Z)-hex-3-enyl] 3-methylsulfanylpropanoate
SMILESCC/C=C\CCOC(=O)CCSC
InChIInChI=1S/C10H18O2S/c1-3-4-5-6-8-12-10(11)7-9-13-2/h4-5H,3,6-9H2,1-2H3/b5-4-
InChIKeyYQYJLDYTWFXZNJ-PLNGDYQASA-N
XLogP2.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.64
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

Methyl 2,5-dihydro-2-thiophenecarboxylate
CID 13152937
(2R,3E)-2,4-Dimethyl-2-[(1-oxopropyl)thio]-3,5-hexadienoic Acid Ethyl Ester
CID 12073435
ethyl (4E,6E)-2-methylsulfanylocta-4,6-dienoate
CID 10878525
ethyl 3-[(E)-3,3-dimethylbut-1-enyl]sulfanylpropanoate
CID 10584847
ethyl 3-[(E)-hex-1-enyl]sulfanylpropanoate
CID 10656373
ethyl 6-methylsulfanyl-2H-thiopyran-2-carboxylate
CID 15415458
ethyl (Z)-4-butylsulfanyl-2-ethenyl-4-methylselanylbut-3-enoate
CID 15507803
methyl (4E)-2-(methylsulfanyl)-4-nonenoate
CID 24972016
[(E)-hex-3-enyl] 3-sulfanylbutanoate
CID 9855775
(2R,4R)-2-tert-butyl-4-[(1E,3E)-hexa-1,3-dienyl]-4-methyl-1,3-oxathiolan-5-one
CID 11357263
[(E)-3-(4-methylpent-3-enylsulfanyl)prop-2-enyl] acetate
CID 19843676
ethyl 2-[(E)-4-methylpent-2-enyl]sulfanylacetate
CID 21027168

Frequently Asked Questions

What is the IUPAC name of [(Z)-hex-3-enyl] 3-methylsulfanylpropanoate?
The IUPAC name of [(Z)-hex-3-enyl] 3-methylsulfanylpropanoate (CID 91748568) is [(Z)-hex-3-enyl] 3-methylsulfanylpropanoate.
What is the SMILES notation for [(Z)-hex-3-enyl] 3-methylsulfanylpropanoate?
The canonical SMILES for [(Z)-hex-3-enyl] 3-methylsulfanylpropanoate is CC/C=C\CCOC(=O)CCSC.
What is the InChIKey of [(Z)-hex-3-enyl] 3-methylsulfanylpropanoate?
The InChIKey is YQYJLDYTWFXZNJ-PLNGDYQASA-N. The full InChI is InChI=1S/C10H18O2S/c1-3-4-5-6-8-12-10(11)7-9-13-2/h4-5H,3,6-9H2,1-2H3/b5-4-.
What are the key properties of [(Z)-hex-3-enyl] 3-methylsulfanylpropanoate?
[(Z)-hex-3-enyl] 3-methylsulfanylpropanoate has a molecular weight of 202.32 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-hex-3-enyl] 3-methylsulfanylpropanoate is sourced from PubChem (CID 91748568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).