2-(2-bromo-6-chloro-4-ethylphenyl)sulfanylacetonitrile

C10H9BrClNS — CID 91881708

IUPAC2-(2-bromo-6-chloro-4-ethylphenyl)sulfanylacetonitrile
SMILESCCc1cc(Cl)c(SCC#N)c(Br)c1
InChIInChI=1S/C10H9BrClNS/c1-2-7-5-8(11)10(9(12)6-7)14-4-3-13/h5-6H,2,4H2,1H3
InChIKeyODOZTXKNGQJEHI-UHFFFAOYSA-N
MW290.61 g/mol
LogP4.28
Rot. Bonds3

About 2-(2-bromo-6-chloro-4-ethylphenyl)sulfanylacetonitrile

2-(2-bromo-6-chloro-4-ethylphenyl)sulfanylacetonitrile (PubChem CID 91881708) has the molecular formula C10H9BrClNS and a molecular weight of 290.61 g/mol. Its IUPAC name is 2-(2-bromo-6-chloro-4-ethylphenyl)sulfanylacetonitrile.

Molecular Properties

Compound Name2-(2-bromo-6-chloro-4-ethylphenyl)sulfanylacetonitrile
PubChem CID91881708
Molecular FormulaC10H9BrClNS
Molecular Weight290.61 g/mol
Exact Mass288.93
IUPAC Name2-(2-bromo-6-chloro-4-ethylphenyl)sulfanylacetonitrile
SMILESCCc1cc(Cl)c(SCC#N)c(Br)c1
InChIInChI=1S/C10H9BrClNS/c1-2-7-5-8(11)10(9(12)6-7)14-4-3-13/h5-6H,2,4H2,1H3
InChIKeyODOZTXKNGQJEHI-UHFFFAOYSA-N
XLogP4.28
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.61
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-6-chloro-4-ethylphenyl)sulfanylacetonitrile?
The IUPAC name of 2-(2-bromo-6-chloro-4-ethylphenyl)sulfanylacetonitrile (CID 91881708) is 2-(2-bromo-6-chloro-4-ethylphenyl)sulfanylacetonitrile.
What is the SMILES notation for 2-(2-bromo-6-chloro-4-ethylphenyl)sulfanylacetonitrile?
The canonical SMILES for 2-(2-bromo-6-chloro-4-ethylphenyl)sulfanylacetonitrile is CCc1cc(Cl)c(SCC#N)c(Br)c1.
What is the InChIKey of 2-(2-bromo-6-chloro-4-ethylphenyl)sulfanylacetonitrile?
The InChIKey is ODOZTXKNGQJEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClNS/c1-2-7-5-8(11)10(9(12)6-7)14-4-3-13/h5-6H,2,4H2,1H3.
What are the key properties of 2-(2-bromo-6-chloro-4-ethylphenyl)sulfanylacetonitrile?
2-(2-bromo-6-chloro-4-ethylphenyl)sulfanylacetonitrile has a molecular weight of 290.61 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-6-chloro-4-ethylphenyl)sulfanylacetonitrile is sourced from PubChem (CID 91881708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).