(E,3S,5S)-5-methoxy-7-phenyl-3-phenylsulfanylhept-6-enal

C20H22O2S — CID 11045639

IUPAC(E,3S,5S)-5-methoxy-7-phenyl-3-phenylsulfanylhept-6-enal
SMILESCO[C@H](/C=C/c1ccccc1)CC(CC=O)Sc1ccccc1
InChIInChI=1S/C20H22O2S/c1-22-18(13-12-17-8-4-2-5-9-17)16-20(14-15-21)23-19-10-6-3-7-11-19/h2-13,15,18,20H,14,16H2,1H3/b13-12+/t18-,20?/m1/s1
InChIKeyMDBKWAXNRJQQNX-ZFMFNCFHSA-N
MW326.46 g/mol
LogP4.85
Rot. Bonds9

About (E,3S,5S)-5-methoxy-7-phenyl-3-phenylsulfanylhept-6-enal

(E,3S,5S)-5-methoxy-7-phenyl-3-phenylsulfanylhept-6-enal (PubChem CID 11045639) has the molecular formula C20H22O2S and a molecular weight of 326.46 g/mol. Its IUPAC name is (E,3S,5S)-5-methoxy-7-phenyl-3-phenylsulfanylhept-6-enal.

Molecular Properties

Compound Name(E,3S,5S)-5-methoxy-7-phenyl-3-phenylsulfanylhept-6-enal
PubChem CID11045639
Molecular FormulaC20H22O2S
Molecular Weight326.46 g/mol
Exact Mass326.13
IUPAC Name(E,3S,5S)-5-methoxy-7-phenyl-3-phenylsulfanylhept-6-enal
SMILESCO[C@H](/C=C/c1ccccc1)CC(CC=O)Sc1ccccc1
InChIInChI=1S/C20H22O2S/c1-22-18(13-12-17-8-4-2-5-9-17)16-20(14-15-21)23-19-10-6-3-7-11-19/h2-13,15,18,20H,14,16H2,1H3/b13-12+/t18-,20?/m1/s1
InChIKeyMDBKWAXNRJQQNX-ZFMFNCFHSA-N
XLogP4.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(E,3R)-5-oxo-1-phenylpent-1-en-3-yl] acetate
CID 54768294
3-methoxypent-1-enylbenzene
CID 71364960
(E)-2-methoxy-4-phenylbut-3-enoic acid
CID 11217749
[(Z,3S,4R)-4-methoxy-3-methylpent-1-enyl]benzene
CID 102252703
(3-bromo-3-methoxyprop-1-enyl)benzene
CID 118936577
[(Z,3R)-1-phenyloct-1-en-3-yl] formate
CID 124646763
1-methoxy-1-phenylsulfanylpropan-2-one
CID 12617819
[(E)-1-methoxy-3-phenylprop-2-enyl]benzene
CID 10353588
2,2-dimethoxyacetaldehyde;(E)-3-phenylprop-2-enal
CID 146635918
4-phenylsulfanylhept-6-en-2-one
CID 13093427
1-methyl-4-[(E)-4-phenylbut-3-en-2-yl]sulfanylbenzene
CID 135039325
methyl (2E,5R,6E)-5-hydroxy-2-methyl-7-phenylhepta-2,6-dienoate
CID 101254320

Frequently Asked Questions

What is the IUPAC name of (E,3S,5S)-5-methoxy-7-phenyl-3-phenylsulfanylhept-6-enal?
The IUPAC name of (E,3S,5S)-5-methoxy-7-phenyl-3-phenylsulfanylhept-6-enal (CID 11045639) is (E,3S,5S)-5-methoxy-7-phenyl-3-phenylsulfanylhept-6-enal.
What is the SMILES notation for (E,3S,5S)-5-methoxy-7-phenyl-3-phenylsulfanylhept-6-enal?
The canonical SMILES for (E,3S,5S)-5-methoxy-7-phenyl-3-phenylsulfanylhept-6-enal is CO[C@H](/C=C/c1ccccc1)CC(CC=O)Sc1ccccc1.
What is the InChIKey of (E,3S,5S)-5-methoxy-7-phenyl-3-phenylsulfanylhept-6-enal?
The InChIKey is MDBKWAXNRJQQNX-ZFMFNCFHSA-N. The full InChI is InChI=1S/C20H22O2S/c1-22-18(13-12-17-8-4-2-5-9-17)16-20(14-15-21)23-19-10-6-3-7-11-19/h2-13,15,18,20H,14,16H2,1H3/b13-12+/t18-,20?/m1/s1.
What are the key properties of (E,3S,5S)-5-methoxy-7-phenyl-3-phenylsulfanylhept-6-enal?
(E,3S,5S)-5-methoxy-7-phenyl-3-phenylsulfanylhept-6-enal has a molecular weight of 326.46 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S,5S)-5-methoxy-7-phenyl-3-phenylsulfanylhept-6-enal is sourced from PubChem (CID 11045639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).