1-bromo-4-[(E)-3-[[(E)-3-(4-bromophenyl)prop-2-enyl]disulfanyl]prop-1-enyl]benzene

C18H16Br2S2 — CID 122188362

IUPAC1-bromo-4-[(E)-3-[[(E)-3-(4-bromophenyl)prop-2-enyl]disulfanyl]prop-1-enyl]benzene
SMILESBrc1ccc(/C=C/CSSC/C=C/c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H16Br2S2/c19-17-9-5-15(6-10-17)3-1-13-21-22-14-2-4-16-7-11-18(20)12-8-16/h1-12H,13-14H2/b3-1+,4-2+
InChIKeyFTEQFNKDVGEQIA-ZPUQHVIOSA-N
MW456.27 g/mol
LogP7.32
Rot. Bonds7

About 1-bromo-4-[(E)-3-[[(E)-3-(4-bromophenyl)prop-2-enyl]disulfanyl]prop-1-enyl]benzene

1-bromo-4-[(E)-3-[[(E)-3-(4-bromophenyl)prop-2-enyl]disulfanyl]prop-1-enyl]benzene (PubChem CID 122188362) has the molecular formula C18H16Br2S2 and a molecular weight of 456.27 g/mol. Its IUPAC name is 1-bromo-4-[(E)-3-[[(E)-3-(4-bromophenyl)prop-2-enyl]disulfanyl]prop-1-enyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[(E)-3-[[(E)-3-(4-bromophenyl)prop-2-enyl]disulfanyl]prop-1-enyl]benzene
PubChem CID122188362
Molecular FormulaC18H16Br2S2
Molecular Weight456.27 g/mol
Exact Mass453.91
IUPAC Name1-bromo-4-[(E)-3-[[(E)-3-(4-bromophenyl)prop-2-enyl]disulfanyl]prop-1-enyl]benzene
SMILESBrc1ccc(/C=C/CSSC/C=C/c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H16Br2S2/c19-17-9-5-15(6-10-17)3-1-13-21-22-14-2-4-16-7-11-18(20)12-8-16/h1-12H,13-14H2/b3-1+,4-2+
InChIKeyFTEQFNKDVGEQIA-ZPUQHVIOSA-N
XLogP7.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.27
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4'-Dibromobiphenyl
CID 7110
(4-Bromophenyl)methanethiol
CID 271218
1-Benzyl-4-bromobenzene
CID 236000
4,4'-Dibromodiphenylmethane
CID 96487
1,4-Bis(4-bromophenyl)-1,3-butadiyne
CID 632304
Trans-4,4'-dibromostilbene
CID 7020566
1-(4-Bromophenyl)-1-phenylethylene
CID 11601330
1-Bromo-4-(2-phenylethenyl)benzene
CID 601389
Trans-1-Bromo-4-styrylbenzene (4)
CID 12245046
S-[(E)-3-(4-bromophenyl)prop-2-enoyl]sulfanyl (E)-3-(4-bromophenyl)prop-2-enethioate
CID 122188489
1-Bromo-4-[[(4-bromophenyl)methyldiselanyl]methyl]benzene
CID 10028842
1-Bromo-4-[[(4-bromophenyl)methyltrisulfanyl]methyl]benzene
CID 44416192

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(E)-3-[[(E)-3-(4-bromophenyl)prop-2-enyl]disulfanyl]prop-1-enyl]benzene?
The IUPAC name of 1-bromo-4-[(E)-3-[[(E)-3-(4-bromophenyl)prop-2-enyl]disulfanyl]prop-1-enyl]benzene (CID 122188362) is 1-bromo-4-[(E)-3-[[(E)-3-(4-bromophenyl)prop-2-enyl]disulfanyl]prop-1-enyl]benzene.
What is the SMILES notation for 1-bromo-4-[(E)-3-[[(E)-3-(4-bromophenyl)prop-2-enyl]disulfanyl]prop-1-enyl]benzene?
The canonical SMILES for 1-bromo-4-[(E)-3-[[(E)-3-(4-bromophenyl)prop-2-enyl]disulfanyl]prop-1-enyl]benzene is Brc1ccc(/C=C/CSSC/C=C/c2ccc(Br)cc2)cc1.
What is the InChIKey of 1-bromo-4-[(E)-3-[[(E)-3-(4-bromophenyl)prop-2-enyl]disulfanyl]prop-1-enyl]benzene?
The InChIKey is FTEQFNKDVGEQIA-ZPUQHVIOSA-N. The full InChI is InChI=1S/C18H16Br2S2/c19-17-9-5-15(6-10-17)3-1-13-21-22-14-2-4-16-7-11-18(20)12-8-16/h1-12H,13-14H2/b3-1+,4-2+.
What are the key properties of 1-bromo-4-[(E)-3-[[(E)-3-(4-bromophenyl)prop-2-enyl]disulfanyl]prop-1-enyl]benzene?
1-bromo-4-[(E)-3-[[(E)-3-(4-bromophenyl)prop-2-enyl]disulfanyl]prop-1-enyl]benzene has a molecular weight of 456.27 g/mol, XLogP of 7.32, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(E)-3-[[(E)-3-(4-bromophenyl)prop-2-enyl]disulfanyl]prop-1-enyl]benzene is sourced from PubChem (CID 122188362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).