1,2-dibromo-1-ethylsulfanylethane

C4H8Br2S — CID 134896257

IUPAC1,2-dibromo-1-ethylsulfanylethane
SMILESCCSC(Br)CBr
InChIInChI=1S/C4H8Br2S/c1-2-7-4(6)3-5/h4H,2-3H2,1H3
InChIKeyYFSGRKCMEICTND-UHFFFAOYSA-N
MW247.98 g/mol
LogP2.86
Rot. Bonds3

About 1,2-dibromo-1-ethylsulfanylethane

1,2-dibromo-1-ethylsulfanylethane (PubChem CID 134896257) has the molecular formula C4H8Br2S and a molecular weight of 247.98 g/mol. Its IUPAC name is 1,2-dibromo-1-ethylsulfanylethane.

Molecular Properties

Compound Name1,2-dibromo-1-ethylsulfanylethane
PubChem CID134896257
Molecular FormulaC4H8Br2S
Molecular Weight247.98 g/mol
Exact Mass245.87
IUPAC Name1,2-dibromo-1-ethylsulfanylethane
SMILESCCSC(Br)CBr
InChIInChI=1S/C4H8Br2S/c1-2-7-4(6)3-5/h4H,2-3H2,1H3
InChIKeyYFSGRKCMEICTND-UHFFFAOYSA-N
XLogP2.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.98
LogP ≤ 52.86
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 1,2-dibromo-1-ethylsulfanylethane?
The IUPAC name of 1,2-dibromo-1-ethylsulfanylethane (CID 134896257) is 1,2-dibromo-1-ethylsulfanylethane.
What is the SMILES notation for 1,2-dibromo-1-ethylsulfanylethane?
The canonical SMILES for 1,2-dibromo-1-ethylsulfanylethane is CCSC(Br)CBr.
What is the InChIKey of 1,2-dibromo-1-ethylsulfanylethane?
The InChIKey is YFSGRKCMEICTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8Br2S/c1-2-7-4(6)3-5/h4H,2-3H2,1H3.
What are the key properties of 1,2-dibromo-1-ethylsulfanylethane?
1,2-dibromo-1-ethylsulfanylethane has a molecular weight of 247.98 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibromo-1-ethylsulfanylethane is sourced from PubChem (CID 134896257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).