4-chloro-2-[2-(methylamino)ethylsulfanyl]benzonitrile;rhenium;hydrochloride

C10H11Cl2N2ReS- — CID 21105817

IUPAC4-chloro-2-[2-(methylamino)ethylsulfanyl]benzonitrile;rhenium;hydrochloride
SMILESCNC[CH-]Sc1cc(Cl)ccc1C#N.Cl.[Re]
InChIInChI=1S/C10H10ClN2S.ClH.Re/c1-13-4-5-14-10-6-9(11)3-2-8(10)7-12;;/h2-3,5-6,13H,4H2,1H3;1H;/q-1;;
InChIKeyLFUUKJPBCQPGKY-UHFFFAOYSA-N
MW448.39 g/mol
LogP3.10
Rot. Bonds4

About 4-chloro-2-[2-(methylamino)ethylsulfanyl]benzonitrile;rhenium;hydrochloride

4-chloro-2-[2-(methylamino)ethylsulfanyl]benzonitrile;rhenium;hydrochloride (PubChem CID 21105817) has the molecular formula C10H11Cl2N2ReS- and a molecular weight of 448.39 g/mol. Its IUPAC name is 4-chloro-2-[2-(methylamino)ethylsulfanyl]benzonitrile;rhenium;hydrochloride.

Molecular Properties

Compound Name4-chloro-2-[2-(methylamino)ethylsulfanyl]benzonitrile;rhenium;hydrochloride
PubChem CID21105817
Molecular FormulaC10H11Cl2N2ReS-
Molecular Weight448.39 g/mol
Exact Mass447.96
IUPAC Name4-chloro-2-[2-(methylamino)ethylsulfanyl]benzonitrile;rhenium;hydrochloride
SMILESCNC[CH-]Sc1cc(Cl)ccc1C#N.Cl.[Re]
InChIInChI=1S/C10H10ClN2S.ClH.Re/c1-13-4-5-14-10-6-9(11)3-2-8(10)7-12;;/h2-3,5-6,13H,4H2,1H3;1H;/q-1;;
InChIKeyLFUUKJPBCQPGKY-UHFFFAOYSA-N
XLogP3.10
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-(methylamino)ethylsulfanyl]benzonitrile;rhenium;hydrochloride?
The IUPAC name of 4-chloro-2-[2-(methylamino)ethylsulfanyl]benzonitrile;rhenium;hydrochloride (CID 21105817) is 4-chloro-2-[2-(methylamino)ethylsulfanyl]benzonitrile;rhenium;hydrochloride.
What is the SMILES notation for 4-chloro-2-[2-(methylamino)ethylsulfanyl]benzonitrile;rhenium;hydrochloride?
The canonical SMILES for 4-chloro-2-[2-(methylamino)ethylsulfanyl]benzonitrile;rhenium;hydrochloride is CNC[CH-]Sc1cc(Cl)ccc1C#N.Cl.[Re].
What is the InChIKey of 4-chloro-2-[2-(methylamino)ethylsulfanyl]benzonitrile;rhenium;hydrochloride?
The InChIKey is LFUUKJPBCQPGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN2S.ClH.Re/c1-13-4-5-14-10-6-9(11)3-2-8(10)7-12;;/h2-3,5-6,13H,4H2,1H3;1H;/q-1;;.
What are the key properties of 4-chloro-2-[2-(methylamino)ethylsulfanyl]benzonitrile;rhenium;hydrochloride?
4-chloro-2-[2-(methylamino)ethylsulfanyl]benzonitrile;rhenium;hydrochloride has a molecular weight of 448.39 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-(methylamino)ethylsulfanyl]benzonitrile;rhenium;hydrochloride is sourced from PubChem (CID 21105817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).