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

C18H16Br2S2 — CID 122188361

IUPAC1-bromo-3-[(E)-3-[[(E)-3-(3-bromophenyl)prop-2-enyl]disulfanyl]prop-1-enyl]benzene
SMILESBrc1cccc(/C=C/CSSC/C=C/c2cccc(Br)c2)c1
InChIInChI=1S/C18H16Br2S2/c19-17-9-1-5-15(13-17)7-3-11-21-22-12-4-8-16-6-2-10-18(20)14-16/h1-10,13-14H,11-12H2/b7-3+,8-4+
InChIKeyDBPTXMOCQITKPQ-FCXRPNKRSA-N
MW456.27 g/mol
LogP7.32
Rot. Bonds7

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

1-bromo-3-[(E)-3-[[(E)-3-(3-bromophenyl)prop-2-enyl]disulfanyl]prop-1-enyl]benzene (PubChem CID 122188361) has the molecular formula C18H16Br2S2 and a molecular weight of 456.27 g/mol. Its IUPAC name is 1-bromo-3-[(E)-3-[[(E)-3-(3-bromophenyl)prop-2-enyl]disulfanyl]prop-1-enyl]benzene.

Molecular Properties

Compound Name1-bromo-3-[(E)-3-[[(E)-3-(3-bromophenyl)prop-2-enyl]disulfanyl]prop-1-enyl]benzene
PubChem CID122188361
Molecular FormulaC18H16Br2S2
Molecular Weight456.27 g/mol
Exact Mass453.91
IUPAC Name1-bromo-3-[(E)-3-[[(E)-3-(3-bromophenyl)prop-2-enyl]disulfanyl]prop-1-enyl]benzene
SMILESBrc1cccc(/C=C/CSSC/C=C/c2cccc(Br)c2)c1
InChIInChI=1S/C18H16Br2S2/c19-17-9-1-5-15(13-17)7-3-11-21-22-12-4-8-16-6-2-10-18(20)14-16/h1-10,13-14H,11-12H2/b7-3+,8-4+
InChIKeyDBPTXMOCQITKPQ-FCXRPNKRSA-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

3,3'-Dibromobiphenyl
CID 153987
1-Benzyl-3-bromobenzene
CID 597532
S-[(E)-3-(3-bromophenyl)prop-2-enoyl]sulfanyl (E)-3-(3-bromophenyl)prop-2-enethioate
CID 122188488
1-Bromo-4-[[(4-bromophenyl)methyltrisulfanyl]methyl]benzene
CID 44416192
(3-Bromophenyl)methanethiol
CID 2761417
1,3-dibromo-5-[(E)-2-phenylethenyl]benzene
CID 25129136
1-Bromo-3-[(methylsulfanyl)methyl]benzene
CID 12587516
1-bromo-2-[(E)-3-[[(E)-3-(2-bromophenyl)prop-2-enyl]disulfanyl]prop-1-enyl]benzene
CID 44208734
2,4-dibromo-1-[(E)-3-[[(E)-3-(2,4-dibromophenyl)prop-2-enyl]disulfanyl]prop-1-enyl]benzene
CID 44208735
1-bromo-4-[(E)-3-[[(E)-3-(4-bromophenyl)prop-2-enyl]disulfanyl]prop-1-enyl]benzene
CID 122188362
1,3-Dithiane, 2-(3-bromophenyl)-
CID 11231174
1,4-Dithiin, 2,5-bis(4-bromophenyl)-
CID 622597

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[(E)-3-[[(E)-3-(3-bromophenyl)prop-2-enyl]disulfanyl]prop-1-enyl]benzene?
The IUPAC name of 1-bromo-3-[(E)-3-[[(E)-3-(3-bromophenyl)prop-2-enyl]disulfanyl]prop-1-enyl]benzene (CID 122188361) is 1-bromo-3-[(E)-3-[[(E)-3-(3-bromophenyl)prop-2-enyl]disulfanyl]prop-1-enyl]benzene.
What is the SMILES notation for 1-bromo-3-[(E)-3-[[(E)-3-(3-bromophenyl)prop-2-enyl]disulfanyl]prop-1-enyl]benzene?
The canonical SMILES for 1-bromo-3-[(E)-3-[[(E)-3-(3-bromophenyl)prop-2-enyl]disulfanyl]prop-1-enyl]benzene is Brc1cccc(/C=C/CSSC/C=C/c2cccc(Br)c2)c1.
What is the InChIKey of 1-bromo-3-[(E)-3-[[(E)-3-(3-bromophenyl)prop-2-enyl]disulfanyl]prop-1-enyl]benzene?
The InChIKey is DBPTXMOCQITKPQ-FCXRPNKRSA-N. The full InChI is InChI=1S/C18H16Br2S2/c19-17-9-1-5-15(13-17)7-3-11-21-22-12-4-8-16-6-2-10-18(20)14-16/h1-10,13-14H,11-12H2/b7-3+,8-4+.
What are the key properties of 1-bromo-3-[(E)-3-[[(E)-3-(3-bromophenyl)prop-2-enyl]disulfanyl]prop-1-enyl]benzene?
1-bromo-3-[(E)-3-[[(E)-3-(3-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-3-[(E)-3-[[(E)-3-(3-bromophenyl)prop-2-enyl]disulfanyl]prop-1-enyl]benzene is sourced from PubChem (CID 122188361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).