2,3,3,4,4-pentabromo-1-ethylsulfanylbut-1-ene

C6H7Br5S — CID 23268941

IUPAC2,3,3,4,4-pentabromo-1-ethylsulfanylbut-1-ene
SMILESCCSC=C(Br)C(Br)(Br)C(Br)Br
InChIInChI=1S/C6H7Br5S/c1-2-12-3-4(7)6(10,11)5(8)9/h3,5H,2H2,1H3
InChIKeyTTWMTHNJOCMXTB-UHFFFAOYSA-N
MW510.71 g/mol
LogP5.58
Rot. Bonds4

About 2,3,3,4,4-pentabromo-1-ethylsulfanylbut-1-ene

2,3,3,4,4-pentabromo-1-ethylsulfanylbut-1-ene (PubChem CID 23268941) has the molecular formula C6H7Br5S and a molecular weight of 510.71 g/mol. Its IUPAC name is 2,3,3,4,4-pentabromo-1-ethylsulfanylbut-1-ene.

Molecular Properties

Compound Name2,3,3,4,4-pentabromo-1-ethylsulfanylbut-1-ene
PubChem CID23268941
Molecular FormulaC6H7Br5S
Molecular Weight510.71 g/mol
Exact Mass505.62
IUPAC Name2,3,3,4,4-pentabromo-1-ethylsulfanylbut-1-ene
SMILESCCSC=C(Br)C(Br)(Br)C(Br)Br
InChIInChI=1S/C6H7Br5S/c1-2-12-3-4(7)6(10,11)5(8)9/h3,5H,2H2,1H3
InChIKeyTTWMTHNJOCMXTB-UHFFFAOYSA-N
XLogP5.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.71
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,3,4,4-pentabromo-1-ethylsulfanylbut-1-ene?
The IUPAC name of 2,3,3,4,4-pentabromo-1-ethylsulfanylbut-1-ene (CID 23268941) is 2,3,3,4,4-pentabromo-1-ethylsulfanylbut-1-ene.
What is the SMILES notation for 2,3,3,4,4-pentabromo-1-ethylsulfanylbut-1-ene?
The canonical SMILES for 2,3,3,4,4-pentabromo-1-ethylsulfanylbut-1-ene is CCSC=C(Br)C(Br)(Br)C(Br)Br.
What is the InChIKey of 2,3,3,4,4-pentabromo-1-ethylsulfanylbut-1-ene?
The InChIKey is TTWMTHNJOCMXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7Br5S/c1-2-12-3-4(7)6(10,11)5(8)9/h3,5H,2H2,1H3.
What are the key properties of 2,3,3,4,4-pentabromo-1-ethylsulfanylbut-1-ene?
2,3,3,4,4-pentabromo-1-ethylsulfanylbut-1-ene has a molecular weight of 510.71 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3,4,4-pentabromo-1-ethylsulfanylbut-1-ene is sourced from PubChem (CID 23268941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).