[(E)-3-[(Z)-4-(2-phenylethylsulfanyl)but-3-enoxy]prop-1-enyl]benzene

C21H24OS — CID 10543996

IUPAC[(E)-3-[(Z)-4-(2-phenylethylsulfanyl)but-3-enoxy]prop-1-enyl]benzene
SMILESC(=C\SCCc1ccccc1)\CCOC/C=C/c1ccccc1
InChIInChI=1S/C21H24OS/c1-3-10-20(11-4-1)14-9-17-22-16-7-8-18-23-19-15-21-12-5-2-6-13-21/h1-6,8-14,18H,7,15-17,19H2/b14-9+,18-8-
InChIKeyOKIYWEXCDPDNAG-GSILAYLPSA-N
MW324.49 g/mol
LogP5.60
Rot. Bonds10

About [(E)-3-[(Z)-4-(2-phenylethylsulfanyl)but-3-enoxy]prop-1-enyl]benzene

[(E)-3-[(Z)-4-(2-phenylethylsulfanyl)but-3-enoxy]prop-1-enyl]benzene (PubChem CID 10543996) has the molecular formula C21H24OS and a molecular weight of 324.49 g/mol. Its IUPAC name is [(E)-3-[(Z)-4-(2-phenylethylsulfanyl)but-3-enoxy]prop-1-enyl]benzene.

Molecular Properties

Compound Name[(E)-3-[(Z)-4-(2-phenylethylsulfanyl)but-3-enoxy]prop-1-enyl]benzene
PubChem CID10543996
Molecular FormulaC21H24OS
Molecular Weight324.49 g/mol
Exact Mass324.15
IUPAC Name[(E)-3-[(Z)-4-(2-phenylethylsulfanyl)but-3-enoxy]prop-1-enyl]benzene
SMILESC(=C\SCCc1ccccc1)\CCOC/C=C/c1ccccc1
InChIInChI=1S/C21H24OS/c1-3-10-20(11-4-1)14-9-17-22-16-7-8-18-23-19-15-21-12-5-2-6-13-21/h1-6,8-14,18H,7,15-17,19H2/b14-9+,18-8-
InChIKeyOKIYWEXCDPDNAG-GSILAYLPSA-N
XLogP5.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.49
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(E)-3-[(Z)-6-phenylhex-3-enoxy]prop-1-enyl]benzene
CID 56957260
2-(4-phenylbut-3-enoxy)ethylbenzene
CID 175183681
[(E)-3-[4-[(E)-3-phenylprop-2-enoxy]butoxy]prop-1-enyl]benzene
CID 15531171
2-[(Z)-3-phenylprop-2-enoxy]ethanol
CID 11679907
3-(2-bromoethoxy)prop-1-enylbenzene
CID 72731799
[(E)-3-[(E)-4-iodobut-2-enoxy]prop-1-enyl]benzene
CID 135085265
3-[(E)-3-phenylprop-2-enoxy]propanenitrile
CID 43128812
[4-[2-(3-phenylprop-2-enoxy)ethyl]phenyl]phosphonic acid
CID 139910437
1,3,5-tris[[(E)-3-phenylprop-2-enoxy]methyl]benzene
CID 15531172
3-nonoxyprop-1-enylbenzene
CID 91487084
5-(3-phenylprop-2-enoxy)pentan-1-amine
CID 76943765
3-henicosoxyprop-1-enylbenzene
CID 139660432

Frequently Asked Questions

What is the IUPAC name of [(E)-3-[(Z)-4-(2-phenylethylsulfanyl)but-3-enoxy]prop-1-enyl]benzene?
The IUPAC name of [(E)-3-[(Z)-4-(2-phenylethylsulfanyl)but-3-enoxy]prop-1-enyl]benzene (CID 10543996) is [(E)-3-[(Z)-4-(2-phenylethylsulfanyl)but-3-enoxy]prop-1-enyl]benzene.
What is the SMILES notation for [(E)-3-[(Z)-4-(2-phenylethylsulfanyl)but-3-enoxy]prop-1-enyl]benzene?
The canonical SMILES for [(E)-3-[(Z)-4-(2-phenylethylsulfanyl)but-3-enoxy]prop-1-enyl]benzene is C(=C\SCCc1ccccc1)\CCOC/C=C/c1ccccc1.
What is the InChIKey of [(E)-3-[(Z)-4-(2-phenylethylsulfanyl)but-3-enoxy]prop-1-enyl]benzene?
The InChIKey is OKIYWEXCDPDNAG-GSILAYLPSA-N. The full InChI is InChI=1S/C21H24OS/c1-3-10-20(11-4-1)14-9-17-22-16-7-8-18-23-19-15-21-12-5-2-6-13-21/h1-6,8-14,18H,7,15-17,19H2/b14-9+,18-8-.
What are the key properties of [(E)-3-[(Z)-4-(2-phenylethylsulfanyl)but-3-enoxy]prop-1-enyl]benzene?
[(E)-3-[(Z)-4-(2-phenylethylsulfanyl)but-3-enoxy]prop-1-enyl]benzene has a molecular weight of 324.49 g/mol, XLogP of 5.60, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[(Z)-4-(2-phenylethylsulfanyl)but-3-enoxy]prop-1-enyl]benzene is sourced from PubChem (CID 10543996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).