4-methylsulfanyl-2-(3-morpholin-4-ylpyrrolidin-1-yl)butan-1-amine

C13H27N3OS — CID 55159744

IUPAC4-methylsulfanyl-2-(3-morpholin-4-ylpyrrolidin-1-yl)butan-1-amine
SMILESCSCCC(CN)N1CCC(N2CCOCC2)C1
InChIInChI=1S/C13H27N3OS/c1-18-9-3-12(10-14)16-4-2-13(11-16)15-5-7-17-8-6-15/h12-13H,2-11,14H2,1H3
InChIKeyZCOAFFVJOTWVDB-UHFFFAOYSA-N
MW273.45 g/mol
LogP0.47
Rot. Bonds6

About 4-methylsulfanyl-2-(3-morpholin-4-ylpyrrolidin-1-yl)butan-1-amine

4-methylsulfanyl-2-(3-morpholin-4-ylpyrrolidin-1-yl)butan-1-amine (PubChem CID 55159744) has the molecular formula C13H27N3OS and a molecular weight of 273.45 g/mol. Its IUPAC name is 4-methylsulfanyl-2-(3-morpholin-4-ylpyrrolidin-1-yl)butan-1-amine.

Molecular Properties

Compound Name4-methylsulfanyl-2-(3-morpholin-4-ylpyrrolidin-1-yl)butan-1-amine
PubChem CID55159744
Molecular FormulaC13H27N3OS
Molecular Weight273.45 g/mol
Exact Mass273.19
IUPAC Name4-methylsulfanyl-2-(3-morpholin-4-ylpyrrolidin-1-yl)butan-1-amine
SMILESCSCCC(CN)N1CCC(N2CCOCC2)C1
InChIInChI=1S/C13H27N3OS/c1-18-9-3-12(10-14)16-4-2-13(11-16)15-5-7-17-8-6-15/h12-13H,2-11,14H2,1H3
InChIKeyZCOAFFVJOTWVDB-UHFFFAOYSA-N
XLogP0.47
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.45
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-(3-morpholin-4-ylpyrrolidin-1-yl)butan-1-amine?
The IUPAC name of 4-methylsulfanyl-2-(3-morpholin-4-ylpyrrolidin-1-yl)butan-1-amine (CID 55159744) is 4-methylsulfanyl-2-(3-morpholin-4-ylpyrrolidin-1-yl)butan-1-amine.
What is the SMILES notation for 4-methylsulfanyl-2-(3-morpholin-4-ylpyrrolidin-1-yl)butan-1-amine?
The canonical SMILES for 4-methylsulfanyl-2-(3-morpholin-4-ylpyrrolidin-1-yl)butan-1-amine is CSCCC(CN)N1CCC(N2CCOCC2)C1.
What is the InChIKey of 4-methylsulfanyl-2-(3-morpholin-4-ylpyrrolidin-1-yl)butan-1-amine?
The InChIKey is ZCOAFFVJOTWVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3OS/c1-18-9-3-12(10-14)16-4-2-13(11-16)15-5-7-17-8-6-15/h12-13H,2-11,14H2,1H3.
What are the key properties of 4-methylsulfanyl-2-(3-morpholin-4-ylpyrrolidin-1-yl)butan-1-amine?
4-methylsulfanyl-2-(3-morpholin-4-ylpyrrolidin-1-yl)butan-1-amine has a molecular weight of 273.45 g/mol, XLogP of 0.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-(3-morpholin-4-ylpyrrolidin-1-yl)butan-1-amine is sourced from PubChem (CID 55159744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).