2-[4-(2,6-dichloroanilino)thiophen-3-yl]acetonitrile

C12H8Cl2N2S — CID 169438171

IUPAC2-[4-(2,6-dichloroanilino)thiophen-3-yl]acetonitrile
SMILESN#[13C]Cc1cscc1Nc1c(Cl)cccc1Cl
InChIInChI=1S/C12H8Cl2N2S/c13-9-2-1-3-10(14)12(9)16-11-7-17-6-8(11)4-5-15/h1-3,6-7,16H,4H2/i5+1
InChIKeyCPSPZBZRRLXMSY-HOSYLAQJSA-N
MW284.18 g/mol
LogP4.86
Rot. Bonds3

About 2-[4-(2,6-dichloroanilino)thiophen-3-yl]acetonitrile

2-[4-(2,6-dichloroanilino)thiophen-3-yl]acetonitrile (PubChem CID 169438171) has the molecular formula C12H8Cl2N2S and a molecular weight of 284.18 g/mol. Its IUPAC name is 2-[4-(2,6-dichloroanilino)thiophen-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(2,6-dichloroanilino)thiophen-3-yl]acetonitrile
PubChem CID169438171
Molecular FormulaC12H8Cl2N2S
Molecular Weight284.18 g/mol
Exact Mass282.98
IUPAC Name2-[4-(2,6-dichloroanilino)thiophen-3-yl]acetonitrile
SMILESN#[13C]Cc1cscc1Nc1c(Cl)cccc1Cl
InChIInChI=1S/C12H8Cl2N2S/c13-9-2-1-3-10(14)12(9)16-11-7-17-6-8(11)4-5-15/h1-3,6-7,16H,4H2/i5+1
InChIKeyCPSPZBZRRLXMSY-HOSYLAQJSA-N
XLogP4.86
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.18
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2,6-dichloroanilino)thiophen-3-yl]acetamide
CID 23457236
1-[4-(2,6-dichloroanilino)thiophen-3-yl]propan-2-one
CID 20759454
2-chloro-6-(2,6-dichloroanilino)benzonitrile
CID 65468244
benzyl 2-[4-(2,6-dichloroanilino)thiophen-3-yl]acetate
CID 57287670
2-(2-hydroxyethoxy)ethyl 2-[4-(2,6-dichloroanilino)thiophen-3-yl]acetate
CID 54173996
2-[4-(2-chloroanilino)thiophen-3-yl]acetic acid
CID 23457189
2,3-dichloro-N-(2,6-dichlorophenyl)aniline
CID 101290103
2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydrate
CID 68653725
2-[3-chloro-2-(2,3,6-trichlorophenyl)phenyl]acetonitrile
CID 134630550
2-[2-chloro-3-(cyanomethyl)phenyl]acetonitrile
CID 56997307
2,6-dichloro-N-[2-(2H-tetrazol-5-ylmethyl)phenyl]aniline
CID 154110060
[2-(2,6-dichloroanilino)phenyl]methyl formate
CID 88975698

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-dichloroanilino)thiophen-3-yl]acetonitrile?
The IUPAC name of 2-[4-(2,6-dichloroanilino)thiophen-3-yl]acetonitrile (CID 169438171) is 2-[4-(2,6-dichloroanilino)thiophen-3-yl]acetonitrile.
What is the SMILES notation for 2-[4-(2,6-dichloroanilino)thiophen-3-yl]acetonitrile?
The canonical SMILES for 2-[4-(2,6-dichloroanilino)thiophen-3-yl]acetonitrile is N#[13C]Cc1cscc1Nc1c(Cl)cccc1Cl.
What is the InChIKey of 2-[4-(2,6-dichloroanilino)thiophen-3-yl]acetonitrile?
The InChIKey is CPSPZBZRRLXMSY-HOSYLAQJSA-N. The full InChI is InChI=1S/C12H8Cl2N2S/c13-9-2-1-3-10(14)12(9)16-11-7-17-6-8(11)4-5-15/h1-3,6-7,16H,4H2/i5+1.
What are the key properties of 2-[4-(2,6-dichloroanilino)thiophen-3-yl]acetonitrile?
2-[4-(2,6-dichloroanilino)thiophen-3-yl]acetonitrile has a molecular weight of 284.18 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-dichloroanilino)thiophen-3-yl]acetonitrile is sourced from PubChem (CID 169438171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).