3-[2-[1-(2,4,6-trimethyl-3-pyridinyl)ethylamino]ethylsulfanyl]propan-1-ol

C15H26N2OS — CID 103917473

IUPAC3-[2-[1-(2,4,6-trimethyl-3-pyridinyl)ethylamino]ethylsulfanyl]propan-1-ol
SMILESCc1cc(C)c(C(C)NCCSCCCO)c(C)n1
InChIInChI=1S/C15H26N2OS/c1-11-10-12(2)17-14(4)15(11)13(3)16-6-9-19-8-5-7-18/h10,13,16,18H,5-9H2,1-4H3
InChIKeyAIQDTWBLJVROBQ-UHFFFAOYSA-N
MW282.45 g/mol
LogP2.77
Rot. Bonds8

About 3-[2-[1-(2,4,6-trimethyl-3-pyridinyl)ethylamino]ethylsulfanyl]propan-1-ol

3-[2-[1-(2,4,6-trimethyl-3-pyridinyl)ethylamino]ethylsulfanyl]propan-1-ol (PubChem CID 103917473) has the molecular formula C15H26N2OS and a molecular weight of 282.45 g/mol. Its IUPAC name is 3-[2-[1-(2,4,6-trimethyl-3-pyridinyl)ethylamino]ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[1-(2,4,6-trimethyl-3-pyridinyl)ethylamino]ethylsulfanyl]propan-1-ol
PubChem CID103917473
Molecular FormulaC15H26N2OS
Molecular Weight282.45 g/mol
Exact Mass282.18
IUPAC Name3-[2-[1-(2,4,6-trimethyl-3-pyridinyl)ethylamino]ethylsulfanyl]propan-1-ol
SMILESCc1cc(C)c(C(C)NCCSCCCO)c(C)n1
InChIInChI=1S/C15H26N2OS/c1-11-10-12(2)17-14(4)15(11)13(3)16-6-9-19-8-5-7-18/h10,13,16,18H,5-9H2,1-4H3
InChIKeyAIQDTWBLJVROBQ-UHFFFAOYSA-N
XLogP2.77
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.45
LogP ≤ 52.77
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-[2-[1-(2,4,6-trimethyl-3-pyridinyl)ethylamino]ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-[1-(2,4,6-trimethyl-3-pyridinyl)ethylamino]ethylsulfanyl]propan-1-ol (CID 103917473) is 3-[2-[1-(2,4,6-trimethyl-3-pyridinyl)ethylamino]ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-[1-(2,4,6-trimethyl-3-pyridinyl)ethylamino]ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-[1-(2,4,6-trimethyl-3-pyridinyl)ethylamino]ethylsulfanyl]propan-1-ol is Cc1cc(C)c(C(C)NCCSCCCO)c(C)n1.
What is the InChIKey of 3-[2-[1-(2,4,6-trimethyl-3-pyridinyl)ethylamino]ethylsulfanyl]propan-1-ol?
The InChIKey is AIQDTWBLJVROBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2OS/c1-11-10-12(2)17-14(4)15(11)13(3)16-6-9-19-8-5-7-18/h10,13,16,18H,5-9H2,1-4H3.
What are the key properties of 3-[2-[1-(2,4,6-trimethyl-3-pyridinyl)ethylamino]ethylsulfanyl]propan-1-ol?
3-[2-[1-(2,4,6-trimethyl-3-pyridinyl)ethylamino]ethylsulfanyl]propan-1-ol has a molecular weight of 282.45 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(2,4,6-trimethyl-3-pyridinyl)ethylamino]ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 103917473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).