6-benzylsulfanylpyridin-1-ium-2,3-diamine chloride

C12H14ClN3S — CID 136821583

IUPAC6-benzylsulfanylpyridin-1-ium-2,3-diamine chloride
SMILESNc1ccc(SCc2ccccc2)[nH+]c1N.[Cl-]
InChIInChI=1S/C12H13N3S.ClH/c13-10-6-7-11(15-12(10)14)16-8-9-4-2-1-3-5-9;/h1-7H,8,13H2,(H2,14,15);1H
InChIKeyUKHNMKJUBPKYQR-UHFFFAOYSA-N
MW267.79 g/mol
LogP-1.04
Rot. Bonds3

About 6-benzylsulfanylpyridin-1-ium-2,3-diamine chloride

6-benzylsulfanylpyridin-1-ium-2,3-diamine chloride (PubChem CID 136821583) has the molecular formula C12H14ClN3S and a molecular weight of 267.79 g/mol. Its IUPAC name is 6-benzylsulfanylpyridin-1-ium-2,3-diamine chloride.

Molecular Properties

Compound Name6-benzylsulfanylpyridin-1-ium-2,3-diamine chloride
PubChem CID136821583
Molecular FormulaC12H14ClN3S
Molecular Weight267.79 g/mol
Exact Mass267.06
IUPAC Name6-benzylsulfanylpyridin-1-ium-2,3-diamine chloride
SMILESNc1ccc(SCc2ccccc2)[nH+]c1N.[Cl-]
InChIInChI=1S/C12H13N3S.ClH/c13-10-6-7-11(15-12(10)14)16-8-9-4-2-1-3-5-9;/h1-7H,8,13H2,(H2,14,15);1H
InChIKeyUKHNMKJUBPKYQR-UHFFFAOYSA-N
XLogP-1.04
TPSA66.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.79
LogP ≤ 5-1.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-benzylsulfanylpyridin-1-ium-2,3-diamine chloride?
The IUPAC name of 6-benzylsulfanylpyridin-1-ium-2,3-diamine chloride (CID 136821583) is 6-benzylsulfanylpyridin-1-ium-2,3-diamine chloride.
What is the SMILES notation for 6-benzylsulfanylpyridin-1-ium-2,3-diamine chloride?
The canonical SMILES for 6-benzylsulfanylpyridin-1-ium-2,3-diamine chloride is Nc1ccc(SCc2ccccc2)[nH+]c1N.[Cl-].
What is the InChIKey of 6-benzylsulfanylpyridin-1-ium-2,3-diamine chloride?
The InChIKey is UKHNMKJUBPKYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S.ClH/c13-10-6-7-11(15-12(10)14)16-8-9-4-2-1-3-5-9;/h1-7H,8,13H2,(H2,14,15);1H.
What are the key properties of 6-benzylsulfanylpyridin-1-ium-2,3-diamine chloride?
6-benzylsulfanylpyridin-1-ium-2,3-diamine chloride has a molecular weight of 267.79 g/mol, XLogP of -1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanylpyridin-1-ium-2,3-diamine chloride is sourced from PubChem (CID 136821583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).