3-bromo-4-[4-bromo-2,5-bis(methylsulfanyl)thiophen-3-yl]sulfanyl-2,5-bis(methylsulfanyl)thiophene

C12H12Br2S7 — CID 71347481

IUPAC3-bromo-4-[4-bromo-2,5-bis(methylsulfanyl)thiophen-3-yl]sulfanyl-2,5-bis(methylsulfanyl)thiophene
SMILESCSc1sc(SC)c(Sc2c(SC)sc(SC)c2Br)c1Br
InChIInChI=1S/C12H12Br2S7/c1-15-9-5(13)7(11(17-3)20-9)19-8-6(14)10(16-2)21-12(8)18-4/h1-4H3
InChIKeyCDNCFTRRQFJLBI-UHFFFAOYSA-N
MW540.51 g/mol
LogP8.37
Rot. Bonds6

About 3-bromo-4-[4-bromo-2,5-bis(methylsulfanyl)thiophen-3-yl]sulfanyl-2,5-bis(methylsulfanyl)thiophene

3-bromo-4-[4-bromo-2,5-bis(methylsulfanyl)thiophen-3-yl]sulfanyl-2,5-bis(methylsulfanyl)thiophene (PubChem CID 71347481) has the molecular formula C12H12Br2S7 and a molecular weight of 540.51 g/mol. Its IUPAC name is 3-bromo-4-[4-bromo-2,5-bis(methylsulfanyl)thiophen-3-yl]sulfanyl-2,5-bis(methylsulfanyl)thiophene.

Molecular Properties

Compound Name3-bromo-4-[4-bromo-2,5-bis(methylsulfanyl)thiophen-3-yl]sulfanyl-2,5-bis(methylsulfanyl)thiophene
PubChem CID71347481
Molecular FormulaC12H12Br2S7
Molecular Weight540.51 g/mol
Exact Mass537.74
IUPAC Name3-bromo-4-[4-bromo-2,5-bis(methylsulfanyl)thiophen-3-yl]sulfanyl-2,5-bis(methylsulfanyl)thiophene
SMILESCSc1sc(SC)c(Sc2c(SC)sc(SC)c2Br)c1Br
InChIInChI=1S/C12H12Br2S7/c1-15-9-5(13)7(11(17-3)20-9)19-8-6(14)10(16-2)21-12(8)18-4/h1-4H3
InChIKeyCDNCFTRRQFJLBI-UHFFFAOYSA-N
XLogP8.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.51
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[4-bromo-2,5-bis(methylsulfanyl)thiophen-3-yl]sulfanyl-2,5-bis(methylsulfanyl)thiophene?
The IUPAC name of 3-bromo-4-[4-bromo-2,5-bis(methylsulfanyl)thiophen-3-yl]sulfanyl-2,5-bis(methylsulfanyl)thiophene (CID 71347481) is 3-bromo-4-[4-bromo-2,5-bis(methylsulfanyl)thiophen-3-yl]sulfanyl-2,5-bis(methylsulfanyl)thiophene.
What is the SMILES notation for 3-bromo-4-[4-bromo-2,5-bis(methylsulfanyl)thiophen-3-yl]sulfanyl-2,5-bis(methylsulfanyl)thiophene?
The canonical SMILES for 3-bromo-4-[4-bromo-2,5-bis(methylsulfanyl)thiophen-3-yl]sulfanyl-2,5-bis(methylsulfanyl)thiophene is CSc1sc(SC)c(Sc2c(SC)sc(SC)c2Br)c1Br.
What is the InChIKey of 3-bromo-4-[4-bromo-2,5-bis(methylsulfanyl)thiophen-3-yl]sulfanyl-2,5-bis(methylsulfanyl)thiophene?
The InChIKey is CDNCFTRRQFJLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2S7/c1-15-9-5(13)7(11(17-3)20-9)19-8-6(14)10(16-2)21-12(8)18-4/h1-4H3.
What are the key properties of 3-bromo-4-[4-bromo-2,5-bis(methylsulfanyl)thiophen-3-yl]sulfanyl-2,5-bis(methylsulfanyl)thiophene?
3-bromo-4-[4-bromo-2,5-bis(methylsulfanyl)thiophen-3-yl]sulfanyl-2,5-bis(methylsulfanyl)thiophene has a molecular weight of 540.51 g/mol, XLogP of 8.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[4-bromo-2,5-bis(methylsulfanyl)thiophen-3-yl]sulfanyl-2,5-bis(methylsulfanyl)thiophene is sourced from PubChem (CID 71347481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).