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

C27H28S2 — CID 121386954

IUPAC1-ethylsulfanyl-4-[(Z)-1-[3-[(E)-1-(4-methylsulfanylphenyl)prop-1-enyl]phenyl]prop-1-enyl]benzene
SMILESC/C=C(/c1ccc(SCC)cc1)c1cccc(/C(=C/C)c2ccc(SC)cc2)c1
InChIInChI=1S/C27H28S2/c1-5-26(20-11-15-24(28-4)16-12-20)22-9-8-10-23(19-22)27(6-2)21-13-17-25(18-14-21)29-7-3/h5-6,8-19H,7H2,1-4H3/b26-5+,27-6-
InChIKeyDBUKBVODTONRNI-ASYGYQMNSA-N
MW416.66 g/mol
LogP8.42
Rot. Bonds7

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

1-ethylsulfanyl-4-[(Z)-1-[3-[(E)-1-(4-methylsulfanylphenyl)prop-1-enyl]phenyl]prop-1-enyl]benzene (PubChem CID 121386954) has the molecular formula C27H28S2 and a molecular weight of 416.66 g/mol. Its IUPAC name is 1-ethylsulfanyl-4-[(Z)-1-[3-[(E)-1-(4-methylsulfanylphenyl)prop-1-enyl]phenyl]prop-1-enyl]benzene.

Molecular Properties

Compound Name1-ethylsulfanyl-4-[(Z)-1-[3-[(E)-1-(4-methylsulfanylphenyl)prop-1-enyl]phenyl]prop-1-enyl]benzene
PubChem CID121386954
Molecular FormulaC27H28S2
Molecular Weight416.66 g/mol
Exact Mass416.16
IUPAC Name1-ethylsulfanyl-4-[(Z)-1-[3-[(E)-1-(4-methylsulfanylphenyl)prop-1-enyl]phenyl]prop-1-enyl]benzene
SMILESC/C=C(/c1ccc(SCC)cc1)c1cccc(/C(=C/C)c2ccc(SC)cc2)c1
InChIInChI=1S/C27H28S2/c1-5-26(20-11-15-24(28-4)16-12-20)22-9-8-10-23(19-22)27(6-2)21-13-17-25(18-14-21)29-7-3/h5-6,8-19H,7H2,1-4H3/b26-5+,27-6-
InChIKeyDBUKBVODTONRNI-ASYGYQMNSA-N
XLogP8.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.66
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-ethylsulfanyl-4-[(E)-1-[3-[(Z)-1-(4-ethylsulfanylphenyl)prop-1-enyl]phenyl]prop-1-enyl]benzene
CID 121390656
1,3-bis[1-(4-methylsulfanylphenyl)ethenyl]benzene
CID 121386952
diethyl-methyl-[4-[(E)-1-[3-[(Z)-1-(4-triethylsilylphenyl)prop-1-enyl]phenyl]prop-1-enyl]phenyl]silane
CID 161357993
1-ethylsulfanyl-4-fluorobenzene;methanol
CID 178124027
(3,5-difluorophenyl)-(4-ethylsulfanylphenyl)methanone
CID 2758285
methyl 4-ethylsulfanyl-N-methylbenzenecarboximidothioate
CID 116828028
(E)-3-(4-methylsulfanylphenyl)-1-[3-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 5379882
1-(6-ethylsulfanylnaphthalen-2-yl)ethanone
CID 22152811
4,6-bis[2,2-bis(4-methylsulfanylphenyl)ethenyl]pyrimidine
CID 139095952
1-ethylsulfanyl-4-(3-fluorophenyl)benzene
CID 91658089
(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

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-4-[(Z)-1-[3-[(E)-1-(4-methylsulfanylphenyl)prop-1-enyl]phenyl]prop-1-enyl]benzene?
The IUPAC name of 1-ethylsulfanyl-4-[(Z)-1-[3-[(E)-1-(4-methylsulfanylphenyl)prop-1-enyl]phenyl]prop-1-enyl]benzene (CID 121386954) is 1-ethylsulfanyl-4-[(Z)-1-[3-[(E)-1-(4-methylsulfanylphenyl)prop-1-enyl]phenyl]prop-1-enyl]benzene.
What is the SMILES notation for 1-ethylsulfanyl-4-[(Z)-1-[3-[(E)-1-(4-methylsulfanylphenyl)prop-1-enyl]phenyl]prop-1-enyl]benzene?
The canonical SMILES for 1-ethylsulfanyl-4-[(Z)-1-[3-[(E)-1-(4-methylsulfanylphenyl)prop-1-enyl]phenyl]prop-1-enyl]benzene is C/C=C(/c1ccc(SCC)cc1)c1cccc(/C(=C/C)c2ccc(SC)cc2)c1.
What is the InChIKey of 1-ethylsulfanyl-4-[(Z)-1-[3-[(E)-1-(4-methylsulfanylphenyl)prop-1-enyl]phenyl]prop-1-enyl]benzene?
The InChIKey is DBUKBVODTONRNI-ASYGYQMNSA-N. The full InChI is InChI=1S/C27H28S2/c1-5-26(20-11-15-24(28-4)16-12-20)22-9-8-10-23(19-22)27(6-2)21-13-17-25(18-14-21)29-7-3/h5-6,8-19H,7H2,1-4H3/b26-5+,27-6-.
What are the key properties of 1-ethylsulfanyl-4-[(Z)-1-[3-[(E)-1-(4-methylsulfanylphenyl)prop-1-enyl]phenyl]prop-1-enyl]benzene?
1-ethylsulfanyl-4-[(Z)-1-[3-[(E)-1-(4-methylsulfanylphenyl)prop-1-enyl]phenyl]prop-1-enyl]benzene has a molecular weight of 416.66 g/mol, XLogP of 8.42, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-4-[(Z)-1-[3-[(E)-1-(4-methylsulfanylphenyl)prop-1-enyl]phenyl]prop-1-enyl]benzene is sourced from PubChem (CID 121386954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).