3-chloro-2-(2-chloroethoxy)-5-[2-[4-[2-methylidene-4-(methylsulfanylamino)butoxy]phenyl]propan-2-yl]benzonitrile

C24H28Cl2N2O2S — CID 166090940

IUPAC3-chloro-2-(2-chloroethoxy)-5-[2-[4-[2-methylidene-4-(methylsulfanylamino)butoxy]phenyl]propan-2-yl]benzonitrile
SMILESC=C(CCNSC)COc1ccc(C(C)(C)c2cc(Cl)c(OCCCl)c(C#N)c2)cc1
InChIInChI=1S/C24H28Cl2N2O2S/c1-17(9-11-28-31-4)16-30-21-7-5-19(6-8-21)24(2,3)20-13-18(15-27)23(22(26)14-20)29-12-10-25/h5-8,13-14,28H,1,9-12,16H2,2-4H3
InChIKeyIQOGSLMYEGRCIH-UHFFFAOYSA-N
MW479.47 g/mol
LogP6.35
Rot. Bonds12

About 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[2-methylidene-4-(methylsulfanylamino)butoxy]phenyl]propan-2-yl]benzonitrile

3-chloro-2-(2-chloroethoxy)-5-[2-[4-[2-methylidene-4-(methylsulfanylamino)butoxy]phenyl]propan-2-yl]benzonitrile (PubChem CID 166090940) has the molecular formula C24H28Cl2N2O2S and a molecular weight of 479.47 g/mol. Its IUPAC name is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[2-methylidene-4-(methylsulfanylamino)butoxy]phenyl]propan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-(2-chloroethoxy)-5-[2-[4-[2-methylidene-4-(methylsulfanylamino)butoxy]phenyl]propan-2-yl]benzonitrile
PubChem CID166090940
Molecular FormulaC24H28Cl2N2O2S
Molecular Weight479.47 g/mol
Exact Mass478.12
IUPAC Name3-chloro-2-(2-chloroethoxy)-5-[2-[4-[2-methylidene-4-(methylsulfanylamino)butoxy]phenyl]propan-2-yl]benzonitrile
SMILESC=C(CCNSC)COc1ccc(C(C)(C)c2cc(Cl)c(OCCCl)c(C#N)c2)cc1
InChIInChI=1S/C24H28Cl2N2O2S/c1-17(9-11-28-31-4)16-30-21-7-5-19(6-8-21)24(2,3)20-13-18(15-27)23(22(26)14-20)29-12-10-25/h5-8,13-14,28H,1,9-12,16H2,2-4H3
InChIKeyIQOGSLMYEGRCIH-UHFFFAOYSA-N
XLogP6.35
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.47
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[2-methylidene-4-(methylsulfanylamino)butoxy]phenyl]propan-2-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[2-methylidene-4-(methylsulfanylamino)butoxy]phenyl]propan-2-yl]benzonitrile?
The IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[2-methylidene-4-(methylsulfanylamino)butoxy]phenyl]propan-2-yl]benzonitrile (CID 166090940) is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[2-methylidene-4-(methylsulfanylamino)butoxy]phenyl]propan-2-yl]benzonitrile.
What is the SMILES notation for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[2-methylidene-4-(methylsulfanylamino)butoxy]phenyl]propan-2-yl]benzonitrile?
The canonical SMILES for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[2-methylidene-4-(methylsulfanylamino)butoxy]phenyl]propan-2-yl]benzonitrile is C=C(CCNSC)COc1ccc(C(C)(C)c2cc(Cl)c(OCCCl)c(C#N)c2)cc1.
What is the InChIKey of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[2-methylidene-4-(methylsulfanylamino)butoxy]phenyl]propan-2-yl]benzonitrile?
The InChIKey is IQOGSLMYEGRCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N2O2S/c1-17(9-11-28-31-4)16-30-21-7-5-19(6-8-21)24(2,3)20-13-18(15-27)23(22(26)14-20)29-12-10-25/h5-8,13-14,28H,1,9-12,16H2,2-4H3.
What are the key properties of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[2-methylidene-4-(methylsulfanylamino)butoxy]phenyl]propan-2-yl]benzonitrile?
3-chloro-2-(2-chloroethoxy)-5-[2-[4-[2-methylidene-4-(methylsulfanylamino)butoxy]phenyl]propan-2-yl]benzonitrile has a molecular weight of 479.47 g/mol, XLogP of 6.35, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[2-methylidene-4-(methylsulfanylamino)butoxy]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 166090940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).