(3R)-3-[(Z)-1-[(S)-(4-methylphenyl)sulfinyl]-2-phenylethenyl]heptanal

C22H26O2S — CID 11256752

IUPAC(3R)-3-[(Z)-1-[(S)-(4-methylphenyl)sulfinyl]-2-phenylethenyl]heptanal
SMILESCCCCC(CC=O)/C(=C/c1ccccc1)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C22H26O2S/c1-3-4-10-20(15-16-23)22(17-19-8-6-5-7-9-19)25(24)21-13-11-18(2)12-14-21/h5-9,11-14,16-17,20H,3-4,10,15H2,1-2H3/b22-17-/t20?,25-/m0/s1
InChIKeyYLDWRMUGOXIGDV-QQADEIJQSA-N
MW354.52 g/mol
LogP5.54
Rot. Bonds9

About (3R)-3-[(Z)-1-[(S)-(4-methylphenyl)sulfinyl]-2-phenylethenyl]heptanal

(3R)-3-[(Z)-1-[(S)-(4-methylphenyl)sulfinyl]-2-phenylethenyl]heptanal (PubChem CID 11256752) has the molecular formula C22H26O2S and a molecular weight of 354.52 g/mol. Its IUPAC name is (3R)-3-[(Z)-1-[(S)-(4-methylphenyl)sulfinyl]-2-phenylethenyl]heptanal.

Molecular Properties

Compound Name(3R)-3-[(Z)-1-[(S)-(4-methylphenyl)sulfinyl]-2-phenylethenyl]heptanal
PubChem CID11256752
Molecular FormulaC22H26O2S
Molecular Weight354.52 g/mol
Exact Mass354.17
IUPAC Name(3R)-3-[(Z)-1-[(S)-(4-methylphenyl)sulfinyl]-2-phenylethenyl]heptanal
SMILESCCCCC(CC=O)/C(=C/c1ccccc1)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C22H26O2S/c1-3-4-10-20(15-16-23)22(17-19-8-6-5-7-9-19)25(24)21-13-11-18(2)12-14-21/h5-9,11-14,16-17,20H,3-4,10,15H2,1-2H3/b22-17-/t20?,25-/m0/s1
InChIKeyYLDWRMUGOXIGDV-QQADEIJQSA-N
XLogP5.54
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.52
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2-(hydroxymethyl)-3-[(Z)-1-(4-methylphenyl)sulfinyl-2-phenylethenyl]heptanal
CID 102034953
(Z,5S,8R)-8-ethyl-7-(4-methylphenyl)sulfinyldodec-6-en-5-ol
CID 102376299
(Z,2S,5R)-3-(4-methylphenyl)sulfinyl-2-phenylnon-3-en-5-ol
CID 102376307
(Z,1S)-2-(4-methylphenyl)sulfinyl-1-phenylhept-2-en-1-ol
CID 101210456
(Z,5S,8R)-8-methyl-7-(4-methylphenyl)sulfinyldodec-6-en-5-ol
CID 102376298
1-methyl-4-[(R)-[(Z,2S)-2-phenylhex-3-en-3-yl]sulfinyl]benzene
CID 10780444
1-methyl-4-[(E,2S)-2-phenylhex-3-en-3-yl]sulfinylbenzene
CID 14815272
(E,1S)-2-(4-methylphenyl)sulfinyl-1-naphthalen-2-yl-3-phenylprop-2-en-1-ol
CID 100944101
1-[(R)-[(E)-1-fluoro-2-(4-phenylphenyl)ethenyl]sulfinyl]-4-methylbenzene
CID 11914677
1-methyl-4-[(R)-[(Z)-2-[(E)-2-phenylethenyl]hex-1-enyl]sulfinyl]benzene
CID 11809512
3-phenylheptanal
CID 10954355
2-ethylhexanoic acid;toluene
CID 67379128

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(Z)-1-[(S)-(4-methylphenyl)sulfinyl]-2-phenylethenyl]heptanal?
The IUPAC name of (3R)-3-[(Z)-1-[(S)-(4-methylphenyl)sulfinyl]-2-phenylethenyl]heptanal (CID 11256752) is (3R)-3-[(Z)-1-[(S)-(4-methylphenyl)sulfinyl]-2-phenylethenyl]heptanal.
What is the SMILES notation for (3R)-3-[(Z)-1-[(S)-(4-methylphenyl)sulfinyl]-2-phenylethenyl]heptanal?
The canonical SMILES for (3R)-3-[(Z)-1-[(S)-(4-methylphenyl)sulfinyl]-2-phenylethenyl]heptanal is CCCCC(CC=O)/C(=C/c1ccccc1)[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of (3R)-3-[(Z)-1-[(S)-(4-methylphenyl)sulfinyl]-2-phenylethenyl]heptanal?
The InChIKey is YLDWRMUGOXIGDV-QQADEIJQSA-N. The full InChI is InChI=1S/C22H26O2S/c1-3-4-10-20(15-16-23)22(17-19-8-6-5-7-9-19)25(24)21-13-11-18(2)12-14-21/h5-9,11-14,16-17,20H,3-4,10,15H2,1-2H3/b22-17-/t20?,25-/m0/s1.
What are the key properties of (3R)-3-[(Z)-1-[(S)-(4-methylphenyl)sulfinyl]-2-phenylethenyl]heptanal?
(3R)-3-[(Z)-1-[(S)-(4-methylphenyl)sulfinyl]-2-phenylethenyl]heptanal has a molecular weight of 354.52 g/mol, XLogP of 5.54, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(Z)-1-[(S)-(4-methylphenyl)sulfinyl]-2-phenylethenyl]heptanal is sourced from PubChem (CID 11256752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).