3-[[6-(methylamino)-2-pyridinyl]methylsulfanyl]propan-1-ol

C10H16N2OS — CID 79238821

IUPAC3-[[6-(methylamino)-2-pyridinyl]methylsulfanyl]propan-1-ol
SMILESCNc1cccc(CSCCCO)n1
InChIInChI=1S/C10H16N2OS/c1-11-10-5-2-4-9(12-10)8-14-7-3-6-13/h2,4-5,13H,3,6-8H2,1H3,(H,11,12)
InChIKeyAYHCCWTVNJUHAL-UHFFFAOYSA-N
MW212.32 g/mol
LogP1.74
Rot. Bonds6

About 3-[[6-(methylamino)-2-pyridinyl]methylsulfanyl]propan-1-ol

3-[[6-(methylamino)-2-pyridinyl]methylsulfanyl]propan-1-ol (PubChem CID 79238821) has the molecular formula C10H16N2OS and a molecular weight of 212.32 g/mol. Its IUPAC name is 3-[[6-(methylamino)-2-pyridinyl]methylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[[6-(methylamino)-2-pyridinyl]methylsulfanyl]propan-1-ol
PubChem CID79238821
Molecular FormulaC10H16N2OS
Molecular Weight212.32 g/mol
Exact Mass212.10
IUPAC Name3-[[6-(methylamino)-2-pyridinyl]methylsulfanyl]propan-1-ol
SMILESCNc1cccc(CSCCCO)n1
InChIInChI=1S/C10H16N2OS/c1-11-10-5-2-4-9(12-10)8-14-7-3-6-13/h2,4-5,13H,3,6-8H2,1H3,(H,11,12)
InChIKeyAYHCCWTVNJUHAL-UHFFFAOYSA-N
XLogP1.74
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[[6-(methylamino)-2-pyridinyl]methylsulfanyl]propan-1-ol?
The IUPAC name of 3-[[6-(methylamino)-2-pyridinyl]methylsulfanyl]propan-1-ol (CID 79238821) is 3-[[6-(methylamino)-2-pyridinyl]methylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[[6-(methylamino)-2-pyridinyl]methylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[[6-(methylamino)-2-pyridinyl]methylsulfanyl]propan-1-ol is CNc1cccc(CSCCCO)n1.
What is the InChIKey of 3-[[6-(methylamino)-2-pyridinyl]methylsulfanyl]propan-1-ol?
The InChIKey is AYHCCWTVNJUHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2OS/c1-11-10-5-2-4-9(12-10)8-14-7-3-6-13/h2,4-5,13H,3,6-8H2,1H3,(H,11,12).
What are the key properties of 3-[[6-(methylamino)-2-pyridinyl]methylsulfanyl]propan-1-ol?
3-[[6-(methylamino)-2-pyridinyl]methylsulfanyl]propan-1-ol has a molecular weight of 212.32 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(methylamino)-2-pyridinyl]methylsulfanyl]propan-1-ol is sourced from PubChem (CID 79238821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).