[(E)-3-hexylsulfanylprop-2-enyl] acetate

C11H20O2S — CID 14821665

IUPAC[(E)-3-hexylsulfanylprop-2-enyl] acetate
SMILESCCCCCCS/C=C/COC(C)=O
InChIInChI=1S/C11H20O2S/c1-3-4-5-6-9-14-10-7-8-13-11(2)12/h7,10H,3-6,8-9H2,1-2H3/b10-7+
InChIKeyRKXMSEYDTMNONF-JXMROGBWSA-N
MW216.35 g/mol
LogP3.38
Rot. Bonds8

About [(E)-3-hexylsulfanylprop-2-enyl] acetate

[(E)-3-hexylsulfanylprop-2-enyl] acetate (PubChem CID 14821665) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is [(E)-3-hexylsulfanylprop-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-3-hexylsulfanylprop-2-enyl] acetate
PubChem CID14821665
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Name[(E)-3-hexylsulfanylprop-2-enyl] acetate
SMILESCCCCCCS/C=C/COC(C)=O
InChIInChI=1S/C11H20O2S/c1-3-4-5-6-9-14-10-7-8-13-11(2)12/h7,10H,3-6,8-9H2,1-2H3/b10-7+
InChIKeyRKXMSEYDTMNONF-JXMROGBWSA-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

[(2E,8Z)-tetradeca-2,8-dienyl] acetate
CID 177398223
3-hexylsulfanylprop-2-en-1-ol
CID 54232710
ethyl acetate;decakis(heptane)
CID 173339657
ethyl acetate;pentakis(heptane)
CID 173012961
dodecane;ethyl acetate
CID 173033257
[(E)-3-methylundec-2-enyl] acetate
CID 161431126
octane;propyl acetate
CID 174786724
ethyl acetate;(hexane)
CID 173056685
ethyl acetate;decakis(hexane)
CID 173035239
ethyl acetate;pentadecakis(hexane)
CID 173347874
2-acetyloxyethyl acetate;hexane
CID 137406148
[(2E,10E)-trideca-2,10-dienyl] acetate
CID 89409048

Frequently Asked Questions

What is the IUPAC name of [(E)-3-hexylsulfanylprop-2-enyl] acetate?
The IUPAC name of [(E)-3-hexylsulfanylprop-2-enyl] acetate (CID 14821665) is [(E)-3-hexylsulfanylprop-2-enyl] acetate.
What is the SMILES notation for [(E)-3-hexylsulfanylprop-2-enyl] acetate?
The canonical SMILES for [(E)-3-hexylsulfanylprop-2-enyl] acetate is CCCCCCS/C=C/COC(C)=O.
What is the InChIKey of [(E)-3-hexylsulfanylprop-2-enyl] acetate?
The InChIKey is RKXMSEYDTMNONF-JXMROGBWSA-N. The full InChI is InChI=1S/C11H20O2S/c1-3-4-5-6-9-14-10-7-8-13-11(2)12/h7,10H,3-6,8-9H2,1-2H3/b10-7+.
What are the key properties of [(E)-3-hexylsulfanylprop-2-enyl] acetate?
[(E)-3-hexylsulfanylprop-2-enyl] acetate 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 [(E)-3-hexylsulfanylprop-2-enyl] acetate is sourced from PubChem (CID 14821665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).