3-(1-chloroethyl)benzonitrile;dichloromethane;3-(1-hydroxyethyl)benzonitrile;thionyl dichloride

C19H19Cl5N2O2S — CID 162101987

IUPAC3-(1-chloroethyl)benzonitrile;dichloromethane;3-(1-hydroxyethyl)benzonitrile;thionyl dichloride
SMILESCC(Cl)c1cccc(C#N)c1.CC(O)c1cccc(C#N)c1.ClCCl.O=S(Cl)Cl
InChIInChI=1S/C9H8ClN.C9H9NO.CH2Cl2.Cl2OS/c1-7(10)9-4-2-3-8(5-9)6-11;1-7(11)9-4-2-3-8(5-9)6-10;2-1-3;1-4(2)3/h2-5,7H,1H3;2-5,7,11H,1H3;1H2;
InChIKeyZEZYDCYFSROWEE-UHFFFAOYSA-N
MW516.71 g/mol
LogP6.93
Rot. Bonds2

About 3-(1-chloroethyl)benzonitrile;dichloromethane;3-(1-hydroxyethyl)benzonitrile;thionyl dichloride

3-(1-chloroethyl)benzonitrile;dichloromethane;3-(1-hydroxyethyl)benzonitrile;thionyl dichloride (PubChem CID 162101987) has the molecular formula C19H19Cl5N2O2S and a molecular weight of 516.71 g/mol. Its IUPAC name is 3-(1-chloroethyl)benzonitrile;dichloromethane;3-(1-hydroxyethyl)benzonitrile;thionyl dichloride.

Molecular Properties

Compound Name3-(1-chloroethyl)benzonitrile;dichloromethane;3-(1-hydroxyethyl)benzonitrile;thionyl dichloride
PubChem CID162101987
Molecular FormulaC19H19Cl5N2O2S
Molecular Weight516.71 g/mol
Exact Mass513.96
IUPAC Name3-(1-chloroethyl)benzonitrile;dichloromethane;3-(1-hydroxyethyl)benzonitrile;thionyl dichloride
SMILESCC(Cl)c1cccc(C#N)c1.CC(O)c1cccc(C#N)c1.ClCCl.O=S(Cl)Cl
InChIInChI=1S/C9H8ClN.C9H9NO.CH2Cl2.Cl2OS/c1-7(10)9-4-2-3-8(5-9)6-11;1-7(11)9-4-2-3-8(5-9)6-10;2-1-3;1-4(2)3/h2-5,7H,1H3;2-5,7,11H,1H3;1H2;
InChIKeyZEZYDCYFSROWEE-UHFFFAOYSA-N
XLogP6.93
TPSA84.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.71
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(1-chloroethyl)benzonitrile;dichloromethane;3-(1-hydroxyethyl)benzonitrile;thionyl dichloride?
The IUPAC name of 3-(1-chloroethyl)benzonitrile;dichloromethane;3-(1-hydroxyethyl)benzonitrile;thionyl dichloride (CID 162101987) is 3-(1-chloroethyl)benzonitrile;dichloromethane;3-(1-hydroxyethyl)benzonitrile;thionyl dichloride.
What is the SMILES notation for 3-(1-chloroethyl)benzonitrile;dichloromethane;3-(1-hydroxyethyl)benzonitrile;thionyl dichloride?
The canonical SMILES for 3-(1-chloroethyl)benzonitrile;dichloromethane;3-(1-hydroxyethyl)benzonitrile;thionyl dichloride is CC(Cl)c1cccc(C#N)c1.CC(O)c1cccc(C#N)c1.ClCCl.O=S(Cl)Cl.
What is the InChIKey of 3-(1-chloroethyl)benzonitrile;dichloromethane;3-(1-hydroxyethyl)benzonitrile;thionyl dichloride?
The InChIKey is ZEZYDCYFSROWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN.C9H9NO.CH2Cl2.Cl2OS/c1-7(10)9-4-2-3-8(5-9)6-11;1-7(11)9-4-2-3-8(5-9)6-10;2-1-3;1-4(2)3/h2-5,7H,1H3;2-5,7,11H,1H3;1H2;.
What are the key properties of 3-(1-chloroethyl)benzonitrile;dichloromethane;3-(1-hydroxyethyl)benzonitrile;thionyl dichloride?
3-(1-chloroethyl)benzonitrile;dichloromethane;3-(1-hydroxyethyl)benzonitrile;thionyl dichloride has a molecular weight of 516.71 g/mol, XLogP of 6.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloroethyl)benzonitrile;dichloromethane;3-(1-hydroxyethyl)benzonitrile;thionyl dichloride is sourced from PubChem (CID 162101987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).