6-octylsulfanylpyridin-3-amine

C13H22N2S — CID 43301414

IUPAC6-octylsulfanylpyridin-3-amine
SMILESCCCCCCCCSc1ccc(N)cn1
InChIInChI=1S/C13H22N2S/c1-2-3-4-5-6-7-10-16-13-9-8-12(14)11-15-13/h8-9,11H,2-7,10,14H2,1H3
InChIKeyDOQJFRHOUIUMSB-UHFFFAOYSA-N
MW238.40 g/mol
LogP4.12
Rot. Bonds8

About 6-octylsulfanylpyridin-3-amine

6-octylsulfanylpyridin-3-amine (PubChem CID 43301414) has the molecular formula C13H22N2S and a molecular weight of 238.40 g/mol. Its IUPAC name is 6-octylsulfanylpyridin-3-amine.

Molecular Properties

Compound Name6-octylsulfanylpyridin-3-amine
PubChem CID43301414
Molecular FormulaC13H22N2S
Molecular Weight238.40 g/mol
Exact Mass238.15
IUPAC Name6-octylsulfanylpyridin-3-amine
SMILESCCCCCCCCSc1ccc(N)cn1
InChIInChI=1S/C13H22N2S/c1-2-3-4-5-6-7-10-16-13-9-8-12(14)11-15-13/h8-9,11H,2-7,10,14H2,1H3
InChIKeyDOQJFRHOUIUMSB-UHFFFAOYSA-N
XLogP4.12
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-octylsulfanylpyridin-3-amine?
The IUPAC name of 6-octylsulfanylpyridin-3-amine (CID 43301414) is 6-octylsulfanylpyridin-3-amine.
What is the SMILES notation for 6-octylsulfanylpyridin-3-amine?
The canonical SMILES for 6-octylsulfanylpyridin-3-amine is CCCCCCCCSc1ccc(N)cn1.
What is the InChIKey of 6-octylsulfanylpyridin-3-amine?
The InChIKey is DOQJFRHOUIUMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S/c1-2-3-4-5-6-7-10-16-13-9-8-12(14)11-15-13/h8-9,11H,2-7,10,14H2,1H3.
What are the key properties of 6-octylsulfanylpyridin-3-amine?
6-octylsulfanylpyridin-3-amine has a molecular weight of 238.40 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-octylsulfanylpyridin-3-amine is sourced from PubChem (CID 43301414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).