6-chloro-2-[2-(dimethylamino)ethyl]-2-thiophen-2-ylhexanenitrile

C14H21ClN2S — CID 3041809

IUPAC6-chloro-2-[2-(dimethylamino)ethyl]-2-thiophen-2-ylhexanenitrile
SMILESCN(C)CCC(C#N)(CCCCCl)c1cccs1
InChIInChI=1S/C14H21ClN2S/c1-17(2)10-8-14(12-16,7-3-4-9-15)13-6-5-11-18-13/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyLIBDUDSNLLJXPD-UHFFFAOYSA-N
MW284.86 g/mol
LogP3.87
Rot. Bonds8

About 6-chloro-2-[2-(dimethylamino)ethyl]-2-thiophen-2-ylhexanenitrile

6-chloro-2-[2-(dimethylamino)ethyl]-2-thiophen-2-ylhexanenitrile (PubChem CID 3041809) has the molecular formula C14H21ClN2S and a molecular weight of 284.86 g/mol. Its IUPAC name is 6-chloro-2-[2-(dimethylamino)ethyl]-2-thiophen-2-ylhexanenitrile.

Molecular Properties

Compound Name6-chloro-2-[2-(dimethylamino)ethyl]-2-thiophen-2-ylhexanenitrile
PubChem CID3041809
Molecular FormulaC14H21ClN2S
Molecular Weight284.86 g/mol
Exact Mass284.11
IUPAC Name6-chloro-2-[2-(dimethylamino)ethyl]-2-thiophen-2-ylhexanenitrile
SMILESCN(C)CCC(C#N)(CCCCCl)c1cccs1
InChIInChI=1S/C14H21ClN2S/c1-17(2)10-8-14(12-16,7-3-4-9-15)13-6-5-11-18-13/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyLIBDUDSNLLJXPD-UHFFFAOYSA-N
XLogP3.87
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.86
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[2-(dimethylamino)ethyl]-2-thiophen-2-ylhexanenitrile?
The IUPAC name of 6-chloro-2-[2-(dimethylamino)ethyl]-2-thiophen-2-ylhexanenitrile (CID 3041809) is 6-chloro-2-[2-(dimethylamino)ethyl]-2-thiophen-2-ylhexanenitrile.
What is the SMILES notation for 6-chloro-2-[2-(dimethylamino)ethyl]-2-thiophen-2-ylhexanenitrile?
The canonical SMILES for 6-chloro-2-[2-(dimethylamino)ethyl]-2-thiophen-2-ylhexanenitrile is CN(C)CCC(C#N)(CCCCCl)c1cccs1.
What is the InChIKey of 6-chloro-2-[2-(dimethylamino)ethyl]-2-thiophen-2-ylhexanenitrile?
The InChIKey is LIBDUDSNLLJXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2S/c1-17(2)10-8-14(12-16,7-3-4-9-15)13-6-5-11-18-13/h5-6,11H,3-4,7-10H2,1-2H3.
What are the key properties of 6-chloro-2-[2-(dimethylamino)ethyl]-2-thiophen-2-ylhexanenitrile?
6-chloro-2-[2-(dimethylamino)ethyl]-2-thiophen-2-ylhexanenitrile has a molecular weight of 284.86 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[2-(dimethylamino)ethyl]-2-thiophen-2-ylhexanenitrile is sourced from PubChem (CID 3041809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).