2,6-dibromo-4-[2-(3,5-dibromo-4-sulfanylphenyl)prop-1-enyl]benzenethiol

C15H10Br4S2 — CID 54131811

IUPAC2,6-dibromo-4-[2-(3,5-dibromo-4-sulfanylphenyl)prop-1-enyl]benzenethiol
SMILESCC(=Cc1cc(Br)c(S)c(Br)c1)c1cc(Br)c(S)c(Br)c1
InChIInChI=1S/C15H10Br4S2/c1-7(9-5-12(18)15(21)13(19)6-9)2-8-3-10(16)14(20)11(17)4-8/h2-6,20-21H,1H3
InChIKeyNUWSXMCGPBSGEL-UHFFFAOYSA-N
MW573.99 g/mol
LogP7.87
Rot. Bonds2

About 2,6-dibromo-4-[2-(3,5-dibromo-4-sulfanylphenyl)prop-1-enyl]benzenethiol

2,6-dibromo-4-[2-(3,5-dibromo-4-sulfanylphenyl)prop-1-enyl]benzenethiol (PubChem CID 54131811) has the molecular formula C15H10Br4S2 and a molecular weight of 573.99 g/mol. Its IUPAC name is 2,6-dibromo-4-[2-(3,5-dibromo-4-sulfanylphenyl)prop-1-enyl]benzenethiol.

Molecular Properties

Compound Name2,6-dibromo-4-[2-(3,5-dibromo-4-sulfanylphenyl)prop-1-enyl]benzenethiol
PubChem CID54131811
Molecular FormulaC15H10Br4S2
Molecular Weight573.99 g/mol
Exact Mass569.70
IUPAC Name2,6-dibromo-4-[2-(3,5-dibromo-4-sulfanylphenyl)prop-1-enyl]benzenethiol
SMILESCC(=Cc1cc(Br)c(S)c(Br)c1)c1cc(Br)c(S)c(Br)c1
InChIInChI=1S/C15H10Br4S2/c1-7(9-5-12(18)15(21)13(19)6-9)2-8-3-10(16)14(20)11(17)4-8/h2-6,20-21H,1H3
InChIKeyNUWSXMCGPBSGEL-UHFFFAOYSA-N
XLogP7.87
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.99
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[2-(3,5-dibromo-4-sulfanylphenyl)prop-1-enyl]benzenethiol?
The IUPAC name of 2,6-dibromo-4-[2-(3,5-dibromo-4-sulfanylphenyl)prop-1-enyl]benzenethiol (CID 54131811) is 2,6-dibromo-4-[2-(3,5-dibromo-4-sulfanylphenyl)prop-1-enyl]benzenethiol.
What is the SMILES notation for 2,6-dibromo-4-[2-(3,5-dibromo-4-sulfanylphenyl)prop-1-enyl]benzenethiol?
The canonical SMILES for 2,6-dibromo-4-[2-(3,5-dibromo-4-sulfanylphenyl)prop-1-enyl]benzenethiol is CC(=Cc1cc(Br)c(S)c(Br)c1)c1cc(Br)c(S)c(Br)c1.
What is the InChIKey of 2,6-dibromo-4-[2-(3,5-dibromo-4-sulfanylphenyl)prop-1-enyl]benzenethiol?
The InChIKey is NUWSXMCGPBSGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Br4S2/c1-7(9-5-12(18)15(21)13(19)6-9)2-8-3-10(16)14(20)11(17)4-8/h2-6,20-21H,1H3.
What are the key properties of 2,6-dibromo-4-[2-(3,5-dibromo-4-sulfanylphenyl)prop-1-enyl]benzenethiol?
2,6-dibromo-4-[2-(3,5-dibromo-4-sulfanylphenyl)prop-1-enyl]benzenethiol has a molecular weight of 573.99 g/mol, XLogP of 7.87, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[2-(3,5-dibromo-4-sulfanylphenyl)prop-1-enyl]benzenethiol is sourced from PubChem (CID 54131811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).