1-[1-[1-(1-phenylprop-2-enoxy)ethylsulfanyl]ethoxy]prop-2-enylbenzene

C22H26O2S — CID 19001747

IUPAC1-[1-[1-(1-phenylprop-2-enoxy)ethylsulfanyl]ethoxy]prop-2-enylbenzene
SMILESC=CC(OC(C)SC(C)OC(C=C)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H26O2S/c1-5-21(19-13-9-7-10-14-19)23-17(3)25-18(4)24-22(6-2)20-15-11-8-12-16-20/h5-18,21-22H,1-2H2,3-4H3
InChIKeyBYGKLJAWUJWAAL-UHFFFAOYSA-N
MW354.52 g/mol
LogP6.30
Rot. Bonds10

About 1-[1-[1-(1-phenylprop-2-enoxy)ethylsulfanyl]ethoxy]prop-2-enylbenzene

1-[1-[1-(1-phenylprop-2-enoxy)ethylsulfanyl]ethoxy]prop-2-enylbenzene (PubChem CID 19001747) has the molecular formula C22H26O2S and a molecular weight of 354.52 g/mol. Its IUPAC name is 1-[1-[1-(1-phenylprop-2-enoxy)ethylsulfanyl]ethoxy]prop-2-enylbenzene.

Molecular Properties

Compound Name1-[1-[1-(1-phenylprop-2-enoxy)ethylsulfanyl]ethoxy]prop-2-enylbenzene
PubChem CID19001747
Molecular FormulaC22H26O2S
Molecular Weight354.52 g/mol
Exact Mass354.17
IUPAC Name1-[1-[1-(1-phenylprop-2-enoxy)ethylsulfanyl]ethoxy]prop-2-enylbenzene
SMILESC=CC(OC(C)SC(C)OC(C=C)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H26O2S/c1-5-21(19-13-9-7-10-14-19)23-17(3)25-18(4)24-22(6-2)20-15-11-8-12-16-20/h5-18,21-22H,1-2H2,3-4H3
InChIKeyBYGKLJAWUJWAAL-UHFFFAOYSA-N
XLogP6.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.52
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-methoxyprop-2-enylbenzene
CID 11029990
1-phenoxyprop-2-enylbenzene
CID 11735962
1-(1-propan-2-yloxybutan-2-yloxy)prop-2-enylbenzene
CID 174583749
1-(1-phenylmethoxypropan-2-yloxy)prop-2-enylbenzene
CID 174583754
1-(1-phenylpentoxy)prop-2-enylbenzene
CID 173002800
1-ethenylperoxyprop-2-enylbenzene
CID 88766923
[(1R)-1-[(1R)-1-phenylprop-2-enyl]sulfanylprop-2-enyl]benzene
CID 141305061
1-[di(cyclopenten-1-yl)methoxy]prop-2-enylbenzene
CID 131983554
1-methoxy-3-(1-phenylprop-2-enoxy)benzene
CID 68585069
(2R)-2-phenyl-2-propan-2-yloxyacetaldehyde
CID 124578012
1-tridecoxyprop-2-enylbenzene
CID 139672746
1-nonadecoxyprop-2-enylbenzene
CID 139672742

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(1-phenylprop-2-enoxy)ethylsulfanyl]ethoxy]prop-2-enylbenzene?
The IUPAC name of 1-[1-[1-(1-phenylprop-2-enoxy)ethylsulfanyl]ethoxy]prop-2-enylbenzene (CID 19001747) is 1-[1-[1-(1-phenylprop-2-enoxy)ethylsulfanyl]ethoxy]prop-2-enylbenzene.
What is the SMILES notation for 1-[1-[1-(1-phenylprop-2-enoxy)ethylsulfanyl]ethoxy]prop-2-enylbenzene?
The canonical SMILES for 1-[1-[1-(1-phenylprop-2-enoxy)ethylsulfanyl]ethoxy]prop-2-enylbenzene is C=CC(OC(C)SC(C)OC(C=C)c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[1-[1-(1-phenylprop-2-enoxy)ethylsulfanyl]ethoxy]prop-2-enylbenzene?
The InChIKey is BYGKLJAWUJWAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O2S/c1-5-21(19-13-9-7-10-14-19)23-17(3)25-18(4)24-22(6-2)20-15-11-8-12-16-20/h5-18,21-22H,1-2H2,3-4H3.
What are the key properties of 1-[1-[1-(1-phenylprop-2-enoxy)ethylsulfanyl]ethoxy]prop-2-enylbenzene?
1-[1-[1-(1-phenylprop-2-enoxy)ethylsulfanyl]ethoxy]prop-2-enylbenzene has a molecular weight of 354.52 g/mol, XLogP of 6.30, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-(1-phenylprop-2-enoxy)ethylsulfanyl]ethoxy]prop-2-enylbenzene is sourced from PubChem (CID 19001747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).