1-ethylsulfanyl-4-[(E)-1-[3-[(Z)-1-(4-ethylsulfanylphenyl)prop-1-enyl]phenyl]prop-1-enyl]benzene

C28H30S2 — CID 121390656

IUPAC1-ethylsulfanyl-4-[(E)-1-[3-[(Z)-1-(4-ethylsulfanylphenyl)prop-1-enyl]phenyl]prop-1-enyl]benzene
SMILESC/C=C(/c1ccc(SCC)cc1)c1cccc(/C(=C/C)c2ccc(SCC)cc2)c1
InChIInChI=1S/C28H30S2/c1-5-27(21-12-16-25(17-13-21)29-7-3)23-10-9-11-24(20-23)28(6-2)22-14-18-26(19-15-22)30-8-4/h5-6,9-20H,7-8H2,1-4H3/b27-5-,28-6+
InChIKeyYQEULZZCQXAAOX-BFJSLBBDSA-N
MW430.68 g/mol
LogP8.81
Rot. Bonds8

About 1-ethylsulfanyl-4-[(E)-1-[3-[(Z)-1-(4-ethylsulfanylphenyl)prop-1-enyl]phenyl]prop-1-enyl]benzene

1-ethylsulfanyl-4-[(E)-1-[3-[(Z)-1-(4-ethylsulfanylphenyl)prop-1-enyl]phenyl]prop-1-enyl]benzene (PubChem CID 121390656) has the molecular formula C28H30S2 and a molecular weight of 430.68 g/mol. Its IUPAC name is 1-ethylsulfanyl-4-[(E)-1-[3-[(Z)-1-(4-ethylsulfanylphenyl)prop-1-enyl]phenyl]prop-1-enyl]benzene.

Molecular Properties

Compound Name1-ethylsulfanyl-4-[(E)-1-[3-[(Z)-1-(4-ethylsulfanylphenyl)prop-1-enyl]phenyl]prop-1-enyl]benzene
PubChem CID121390656
Molecular FormulaC28H30S2
Molecular Weight430.68 g/mol
Exact Mass430.18
IUPAC Name1-ethylsulfanyl-4-[(E)-1-[3-[(Z)-1-(4-ethylsulfanylphenyl)prop-1-enyl]phenyl]prop-1-enyl]benzene
SMILESC/C=C(/c1ccc(SCC)cc1)c1cccc(/C(=C/C)c2ccc(SCC)cc2)c1
InChIInChI=1S/C28H30S2/c1-5-27(21-12-16-25(17-13-21)29-7-3)23-10-9-11-24(20-23)28(6-2)22-14-18-26(19-15-22)30-8-4/h5-6,9-20H,7-8H2,1-4H3/b27-5-,28-6+
InChIKeyYQEULZZCQXAAOX-BFJSLBBDSA-N
XLogP8.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.68
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-ethylsulfanyl-4-[(Z)-1-[3-[(E)-1-(4-methylsulfanylphenyl)prop-1-enyl]phenyl]prop-1-enyl]benzene
CID 121386954
diethyl-methyl-[4-[(E)-1-[3-[(Z)-1-(4-triethylsilylphenyl)prop-1-enyl]phenyl]prop-1-enyl]phenyl]silane
CID 161357993
1-(6-ethylsulfanylnaphthalen-2-yl)ethanone
CID 22152811
(E)-3-(3-ethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
CID 19824584
(Z)-4-(4-ethylsulfanylphenyl)-4-hydroxybut-3-en-2-one
CID 27280853
2-bromo-1-(4-ethylsulfanylphenyl)ethanone
CID 12862101
1-(4-ethylsulfanylphenyl)-2-methylpropan-1-one
CID 82164906
1-(4-ethylsulfanylphenyl)butan-1-one
CID 82052811
ethylsulfanylbenzene;dihydrochloride
CID 18353835
(3,5-difluorophenyl)-(4-ethylsulfanylphenyl)methanone
CID 2758285
1-(4-ethylsulfanylphenyl)-3-(3-propylphenyl)prop-2-en-1-one
CID 67828406
(E)-3-[3-(dimethylamino)phenyl]-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
CID 19824538

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-4-[(E)-1-[3-[(Z)-1-(4-ethylsulfanylphenyl)prop-1-enyl]phenyl]prop-1-enyl]benzene?
The IUPAC name of 1-ethylsulfanyl-4-[(E)-1-[3-[(Z)-1-(4-ethylsulfanylphenyl)prop-1-enyl]phenyl]prop-1-enyl]benzene (CID 121390656) is 1-ethylsulfanyl-4-[(E)-1-[3-[(Z)-1-(4-ethylsulfanylphenyl)prop-1-enyl]phenyl]prop-1-enyl]benzene.
What is the SMILES notation for 1-ethylsulfanyl-4-[(E)-1-[3-[(Z)-1-(4-ethylsulfanylphenyl)prop-1-enyl]phenyl]prop-1-enyl]benzene?
The canonical SMILES for 1-ethylsulfanyl-4-[(E)-1-[3-[(Z)-1-(4-ethylsulfanylphenyl)prop-1-enyl]phenyl]prop-1-enyl]benzene is C/C=C(/c1ccc(SCC)cc1)c1cccc(/C(=C/C)c2ccc(SCC)cc2)c1.
What is the InChIKey of 1-ethylsulfanyl-4-[(E)-1-[3-[(Z)-1-(4-ethylsulfanylphenyl)prop-1-enyl]phenyl]prop-1-enyl]benzene?
The InChIKey is YQEULZZCQXAAOX-BFJSLBBDSA-N. The full InChI is InChI=1S/C28H30S2/c1-5-27(21-12-16-25(17-13-21)29-7-3)23-10-9-11-24(20-23)28(6-2)22-14-18-26(19-15-22)30-8-4/h5-6,9-20H,7-8H2,1-4H3/b27-5-,28-6+.
What are the key properties of 1-ethylsulfanyl-4-[(E)-1-[3-[(Z)-1-(4-ethylsulfanylphenyl)prop-1-enyl]phenyl]prop-1-enyl]benzene?
1-ethylsulfanyl-4-[(E)-1-[3-[(Z)-1-(4-ethylsulfanylphenyl)prop-1-enyl]phenyl]prop-1-enyl]benzene has a molecular weight of 430.68 g/mol, XLogP of 8.81, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-4-[(E)-1-[3-[(Z)-1-(4-ethylsulfanylphenyl)prop-1-enyl]phenyl]prop-1-enyl]benzene is sourced from PubChem (CID 121390656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).