3-[2-[(1,5-dimethylpyrrolidin-3-yl)amino]ethylsulfanyl]propan-1-ol

C11H24N2OS — CID 115717842

IUPAC3-[2-[(1,5-dimethylpyrrolidin-3-yl)amino]ethylsulfanyl]propan-1-ol
SMILESCC1CC(NCCSCCCO)CN1C
InChIInChI=1S/C11H24N2OS/c1-10-8-11(9-13(10)2)12-4-7-15-6-3-5-14/h10-12,14H,3-9H2,1-2H3
InChIKeyNNTSEDPIUKALPW-UHFFFAOYSA-N
MW232.39 g/mol
LogP0.78
Rot. Bonds7

About 3-[2-[(1,5-dimethylpyrrolidin-3-yl)amino]ethylsulfanyl]propan-1-ol

3-[2-[(1,5-dimethylpyrrolidin-3-yl)amino]ethylsulfanyl]propan-1-ol (PubChem CID 115717842) has the molecular formula C11H24N2OS and a molecular weight of 232.39 g/mol. Its IUPAC name is 3-[2-[(1,5-dimethylpyrrolidin-3-yl)amino]ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[(1,5-dimethylpyrrolidin-3-yl)amino]ethylsulfanyl]propan-1-ol
PubChem CID115717842
Molecular FormulaC11H24N2OS
Molecular Weight232.39 g/mol
Exact Mass232.16
IUPAC Name3-[2-[(1,5-dimethylpyrrolidin-3-yl)amino]ethylsulfanyl]propan-1-ol
SMILESCC1CC(NCCSCCCO)CN1C
InChIInChI=1S/C11H24N2OS/c1-10-8-11(9-13(10)2)12-4-7-15-6-3-5-14/h10-12,14H,3-9H2,1-2H3
InChIKeyNNTSEDPIUKALPW-UHFFFAOYSA-N
XLogP0.78
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.39
LogP ≤ 50.78
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-[(1,5-dimethylpyrrolidin-3-yl)amino]ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-[(1,5-dimethylpyrrolidin-3-yl)amino]ethylsulfanyl]propan-1-ol (CID 115717842) is 3-[2-[(1,5-dimethylpyrrolidin-3-yl)amino]ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-[(1,5-dimethylpyrrolidin-3-yl)amino]ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-[(1,5-dimethylpyrrolidin-3-yl)amino]ethylsulfanyl]propan-1-ol is CC1CC(NCCSCCCO)CN1C.
What is the InChIKey of 3-[2-[(1,5-dimethylpyrrolidin-3-yl)amino]ethylsulfanyl]propan-1-ol?
The InChIKey is NNTSEDPIUKALPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2OS/c1-10-8-11(9-13(10)2)12-4-7-15-6-3-5-14/h10-12,14H,3-9H2,1-2H3.
What are the key properties of 3-[2-[(1,5-dimethylpyrrolidin-3-yl)amino]ethylsulfanyl]propan-1-ol?
3-[2-[(1,5-dimethylpyrrolidin-3-yl)amino]ethylsulfanyl]propan-1-ol has a molecular weight of 232.39 g/mol, XLogP of 0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1,5-dimethylpyrrolidin-3-yl)amino]ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 115717842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).