3,5,6-trichloro-N-(3-methylsulfanylbutyl)pyridin-2-amine

C10H13Cl3N2S — CID 102751944

IUPAC3,5,6-trichloro-N-(3-methylsulfanylbutyl)pyridin-2-amine
SMILESCSC(C)CCNc1nc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C10H13Cl3N2S/c1-6(16-2)3-4-14-10-8(12)5-7(11)9(13)15-10/h5-6H,3-4H2,1-2H3,(H,14,15)
InChIKeyBPKABLPKRHGSAL-UHFFFAOYSA-N
MW299.65 g/mol
LogP4.60
Rot. Bonds5

About 3,5,6-trichloro-N-(3-methylsulfanylbutyl)pyridin-2-amine

3,5,6-trichloro-N-(3-methylsulfanylbutyl)pyridin-2-amine (PubChem CID 102751944) has the molecular formula C10H13Cl3N2S and a molecular weight of 299.65 g/mol. Its IUPAC name is 3,5,6-trichloro-N-(3-methylsulfanylbutyl)pyridin-2-amine.

Molecular Properties

Compound Name3,5,6-trichloro-N-(3-methylsulfanylbutyl)pyridin-2-amine
PubChem CID102751944
Molecular FormulaC10H13Cl3N2S
Molecular Weight299.65 g/mol
Exact Mass297.99
IUPAC Name3,5,6-trichloro-N-(3-methylsulfanylbutyl)pyridin-2-amine
SMILESCSC(C)CCNc1nc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C10H13Cl3N2S/c1-6(16-2)3-4-14-10-8(12)5-7(11)9(13)15-10/h5-6H,3-4H2,1-2H3,(H,14,15)
InChIKeyBPKABLPKRHGSAL-UHFFFAOYSA-N
XLogP4.60
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.65
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5,6-trichloro-N-(3-methylsulfanylbutyl)pyridin-2-amine?
The IUPAC name of 3,5,6-trichloro-N-(3-methylsulfanylbutyl)pyridin-2-amine (CID 102751944) is 3,5,6-trichloro-N-(3-methylsulfanylbutyl)pyridin-2-amine.
What is the SMILES notation for 3,5,6-trichloro-N-(3-methylsulfanylbutyl)pyridin-2-amine?
The canonical SMILES for 3,5,6-trichloro-N-(3-methylsulfanylbutyl)pyridin-2-amine is CSC(C)CCNc1nc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 3,5,6-trichloro-N-(3-methylsulfanylbutyl)pyridin-2-amine?
The InChIKey is BPKABLPKRHGSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl3N2S/c1-6(16-2)3-4-14-10-8(12)5-7(11)9(13)15-10/h5-6H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 3,5,6-trichloro-N-(3-methylsulfanylbutyl)pyridin-2-amine?
3,5,6-trichloro-N-(3-methylsulfanylbutyl)pyridin-2-amine has a molecular weight of 299.65 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trichloro-N-(3-methylsulfanylbutyl)pyridin-2-amine is sourced from PubChem (CID 102751944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).