3-[2-(2,3,4,5-tetrahydropyridin-6-ylamino)ethylsulfanyl]propan-1-ol

C10H20N2OS — CID 106310235

IUPAC3-[2-(2,3,4,5-tetrahydropyridin-6-ylamino)ethylsulfanyl]propan-1-ol
SMILESOCCCSCCNC1=NCCCC1
InChIInChI=1S/C10H20N2OS/c13-7-3-8-14-9-6-12-10-4-1-2-5-11-10/h13H,1-9H2,(H,11,12)
InChIKeyHKHLRLCUAJQDFW-UHFFFAOYSA-N
MW216.35 g/mol
LogP1.27
Rot. Bonds6

About 3-[2-(2,3,4,5-tetrahydropyridin-6-ylamino)ethylsulfanyl]propan-1-ol

3-[2-(2,3,4,5-tetrahydropyridin-6-ylamino)ethylsulfanyl]propan-1-ol (PubChem CID 106310235) has the molecular formula C10H20N2OS and a molecular weight of 216.35 g/mol. Its IUPAC name is 3-[2-(2,3,4,5-tetrahydropyridin-6-ylamino)ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-(2,3,4,5-tetrahydropyridin-6-ylamino)ethylsulfanyl]propan-1-ol
PubChem CID106310235
Molecular FormulaC10H20N2OS
Molecular Weight216.35 g/mol
Exact Mass216.13
IUPAC Name3-[2-(2,3,4,5-tetrahydropyridin-6-ylamino)ethylsulfanyl]propan-1-ol
SMILESOCCCSCCNC1=NCCCC1
InChIInChI=1S/C10H20N2OS/c13-7-3-8-14-9-6-12-10-4-1-2-5-11-10/h13H,1-9H2,(H,11,12)
InChIKeyHKHLRLCUAJQDFW-UHFFFAOYSA-N
XLogP1.27
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 51.27
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-(2,3,4,5-tetrahydropyridin-6-ylamino)ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-(2,3,4,5-tetrahydropyridin-6-ylamino)ethylsulfanyl]propan-1-ol (CID 106310235) is 3-[2-(2,3,4,5-tetrahydropyridin-6-ylamino)ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-(2,3,4,5-tetrahydropyridin-6-ylamino)ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-(2,3,4,5-tetrahydropyridin-6-ylamino)ethylsulfanyl]propan-1-ol is OCCCSCCNC1=NCCCC1.
What is the InChIKey of 3-[2-(2,3,4,5-tetrahydropyridin-6-ylamino)ethylsulfanyl]propan-1-ol?
The InChIKey is HKHLRLCUAJQDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2OS/c13-7-3-8-14-9-6-12-10-4-1-2-5-11-10/h13H,1-9H2,(H,11,12).
What are the key properties of 3-[2-(2,3,4,5-tetrahydropyridin-6-ylamino)ethylsulfanyl]propan-1-ol?
3-[2-(2,3,4,5-tetrahydropyridin-6-ylamino)ethylsulfanyl]propan-1-ol has a molecular weight of 216.35 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3,4,5-tetrahydropyridin-6-ylamino)ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 106310235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).