1-methyl-4-[(R)-[(Z)-2-[(E)-2-phenylethenyl]hex-1-enyl]sulfinyl]benzene

C21H24OS — CID 11809512

IUPAC1-methyl-4-[(R)-[(Z)-2-[(E)-2-phenylethenyl]hex-1-enyl]sulfinyl]benzene
SMILESCCCCC(=C/[S@@](=O)c1ccc(C)cc1)/C=C/c1ccccc1
InChIInChI=1S/C21H24OS/c1-3-4-8-20(14-13-19-9-6-5-7-10-19)17-23(22)21-15-11-18(2)12-16-21/h5-7,9-17H,3-4,8H2,1-2H3/b14-13+,20-17-/t23-/m1/s1
InChIKeyZXZURCOHZKGOGP-YYOBCXBBSA-N
MW324.49 g/mol
LogP5.89
Rot. Bonds7

About 1-methyl-4-[(R)-[(Z)-2-[(E)-2-phenylethenyl]hex-1-enyl]sulfinyl]benzene

1-methyl-4-[(R)-[(Z)-2-[(E)-2-phenylethenyl]hex-1-enyl]sulfinyl]benzene (PubChem CID 11809512) has the molecular formula C21H24OS and a molecular weight of 324.49 g/mol. Its IUPAC name is 1-methyl-4-[(R)-[(Z)-2-[(E)-2-phenylethenyl]hex-1-enyl]sulfinyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[(R)-[(Z)-2-[(E)-2-phenylethenyl]hex-1-enyl]sulfinyl]benzene
PubChem CID11809512
Molecular FormulaC21H24OS
Molecular Weight324.49 g/mol
Exact Mass324.15
IUPAC Name1-methyl-4-[(R)-[(Z)-2-[(E)-2-phenylethenyl]hex-1-enyl]sulfinyl]benzene
SMILESCCCCC(=C/[S@@](=O)c1ccc(C)cc1)/C=C/c1ccccc1
InChIInChI=1S/C21H24OS/c1-3-4-8-20(14-13-19-9-6-5-7-10-19)17-23(22)21-15-11-18(2)12-16-21/h5-7,9-17H,3-4,8H2,1-2H3/b14-13+,20-17-/t23-/m1/s1
InChIKeyZXZURCOHZKGOGP-YYOBCXBBSA-N
XLogP5.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.49
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(R)-[(Z)-2-[(E)-2-phenylethenyl]hex-1-enyl]sulfinyl]benzene?
The IUPAC name of 1-methyl-4-[(R)-[(Z)-2-[(E)-2-phenylethenyl]hex-1-enyl]sulfinyl]benzene (CID 11809512) is 1-methyl-4-[(R)-[(Z)-2-[(E)-2-phenylethenyl]hex-1-enyl]sulfinyl]benzene.
What is the SMILES notation for 1-methyl-4-[(R)-[(Z)-2-[(E)-2-phenylethenyl]hex-1-enyl]sulfinyl]benzene?
The canonical SMILES for 1-methyl-4-[(R)-[(Z)-2-[(E)-2-phenylethenyl]hex-1-enyl]sulfinyl]benzene is CCCCC(=C/[S@@](=O)c1ccc(C)cc1)/C=C/c1ccccc1.
What is the InChIKey of 1-methyl-4-[(R)-[(Z)-2-[(E)-2-phenylethenyl]hex-1-enyl]sulfinyl]benzene?
The InChIKey is ZXZURCOHZKGOGP-YYOBCXBBSA-N. The full InChI is InChI=1S/C21H24OS/c1-3-4-8-20(14-13-19-9-6-5-7-10-19)17-23(22)21-15-11-18(2)12-16-21/h5-7,9-17H,3-4,8H2,1-2H3/b14-13+,20-17-/t23-/m1/s1.
What are the key properties of 1-methyl-4-[(R)-[(Z)-2-[(E)-2-phenylethenyl]hex-1-enyl]sulfinyl]benzene?
1-methyl-4-[(R)-[(Z)-2-[(E)-2-phenylethenyl]hex-1-enyl]sulfinyl]benzene has a molecular weight of 324.49 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(R)-[(Z)-2-[(E)-2-phenylethenyl]hex-1-enyl]sulfinyl]benzene is sourced from PubChem (CID 11809512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).