2-(1-chloroethyl)-1-(4-methylsulfanylbutan-2-yl)imidazo[4,5-c]pyridine

C13H18ClN3S — CID 113477873

IUPAC2-(1-chloroethyl)-1-(4-methylsulfanylbutan-2-yl)imidazo[4,5-c]pyridine
SMILESCSCCC(C)n1c(C(C)Cl)nc2cnccc21
InChIInChI=1S/C13H18ClN3S/c1-9(5-7-18-3)17-12-4-6-15-8-11(12)16-13(17)10(2)14/h4,6,8-10H,5,7H2,1-3H3
InChIKeyIACAGEFJFPXCQR-UHFFFAOYSA-N
MW283.83 g/mol
LogP4.05
Rot. Bonds5

About 2-(1-chloroethyl)-1-(4-methylsulfanylbutan-2-yl)imidazo[4,5-c]pyridine

2-(1-chloroethyl)-1-(4-methylsulfanylbutan-2-yl)imidazo[4,5-c]pyridine (PubChem CID 113477873) has the molecular formula C13H18ClN3S and a molecular weight of 283.83 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-(4-methylsulfanylbutan-2-yl)imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-(4-methylsulfanylbutan-2-yl)imidazo[4,5-c]pyridine
PubChem CID113477873
Molecular FormulaC13H18ClN3S
Molecular Weight283.83 g/mol
Exact Mass283.09
IUPAC Name2-(1-chloroethyl)-1-(4-methylsulfanylbutan-2-yl)imidazo[4,5-c]pyridine
SMILESCSCCC(C)n1c(C(C)Cl)nc2cnccc21
InChIInChI=1S/C13H18ClN3S/c1-9(5-7-18-3)17-12-4-6-15-8-11(12)16-13(17)10(2)14/h4,6,8-10H,5,7H2,1-3H3
InChIKeyIACAGEFJFPXCQR-UHFFFAOYSA-N
XLogP4.05
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.83
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-chloroethyl)-1-heptan-2-ylimidazo[4,5-c]pyridine
CID 79292799
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CID 79292511
2-(1-chloroethyl)-1-(3,3-dimethylbutan-2-yl)imidazo[4,5-c]pyridine
CID 104829127
2-(1-chloroethyl)-1-(5-methylhexyl)imidazo[4,5-c]pyridine
CID 115326628
(1R)-1-(1-propan-2-ylimidazo[4,5-c]pyridin-2-yl)ethanamine
CID 97005120
2-(1-chloroethyl)-1-[1-(2,5-dimethylthiophen-3-yl)ethyl]imidazo[4,5-c]pyridine
CID 79274266
2-(1-chloroethyl)-1-(7-methyloctyl)imidazo[4,5-c]pyridine
CID 107817087
2-(1-chloroethyl)-1-(2,2,3,3-tetramethylcyclopropyl)imidazo[4,5-c]pyridine
CID 79362122
2-(1-chloroethyl)-1-[(6-methyl-2-pyridinyl)methyl]imidazo[4,5-c]pyridine
CID 79292047
2-(1-chloroethyl)-1-(3,4-dimethylphenyl)imidazo[4,5-c]pyridine
CID 79292083
N-[2-[2-(1-chloroethyl)imidazo[4,5-c]pyridin-1-yl]ethyl]-N-methylpropan-2-amine
CID 79292538
2-(1-chloroethyl)-1-[(6-methyl-3-pyridinyl)methyl]imidazo[4,5-c]pyridine
CID 79292472

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-(4-methylsulfanylbutan-2-yl)imidazo[4,5-c]pyridine?
The IUPAC name of 2-(1-chloroethyl)-1-(4-methylsulfanylbutan-2-yl)imidazo[4,5-c]pyridine (CID 113477873) is 2-(1-chloroethyl)-1-(4-methylsulfanylbutan-2-yl)imidazo[4,5-c]pyridine.
What is the SMILES notation for 2-(1-chloroethyl)-1-(4-methylsulfanylbutan-2-yl)imidazo[4,5-c]pyridine?
The canonical SMILES for 2-(1-chloroethyl)-1-(4-methylsulfanylbutan-2-yl)imidazo[4,5-c]pyridine is CSCCC(C)n1c(C(C)Cl)nc2cnccc21.
What is the InChIKey of 2-(1-chloroethyl)-1-(4-methylsulfanylbutan-2-yl)imidazo[4,5-c]pyridine?
The InChIKey is IACAGEFJFPXCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3S/c1-9(5-7-18-3)17-12-4-6-15-8-11(12)16-13(17)10(2)14/h4,6,8-10H,5,7H2,1-3H3.
What are the key properties of 2-(1-chloroethyl)-1-(4-methylsulfanylbutan-2-yl)imidazo[4,5-c]pyridine?
2-(1-chloroethyl)-1-(4-methylsulfanylbutan-2-yl)imidazo[4,5-c]pyridine has a molecular weight of 283.83 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1-(4-methylsulfanylbutan-2-yl)imidazo[4,5-c]pyridine is sourced from PubChem (CID 113477873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).