[3-(4-methylsulfanylpyrrolidin-2-yl)phenyl]methanamine

C12H18N2S — CID 70841780

IUPAC[3-(4-methylsulfanylpyrrolidin-2-yl)phenyl]methanamine
SMILESCSC1CNC(c2cccc(CN)c2)C1
InChIInChI=1S/C12H18N2S/c1-15-11-6-12(14-8-11)10-4-2-3-9(5-10)7-13/h2-5,11-12,14H,6-8,13H2,1H3
InChIKeyLZGDSCYTVYHAEF-UHFFFAOYSA-N
MW222.36 g/mol
LogP1.91
Rot. Bonds3

About [3-(4-methylsulfanylpyrrolidin-2-yl)phenyl]methanamine

[3-(4-methylsulfanylpyrrolidin-2-yl)phenyl]methanamine (PubChem CID 70841780) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is [3-(4-methylsulfanylpyrrolidin-2-yl)phenyl]methanamine.

Molecular Properties

Compound Name[3-(4-methylsulfanylpyrrolidin-2-yl)phenyl]methanamine
PubChem CID70841780
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name[3-(4-methylsulfanylpyrrolidin-2-yl)phenyl]methanamine
SMILESCSC1CNC(c2cccc(CN)c2)C1
InChIInChI=1S/C12H18N2S/c1-15-11-6-12(14-8-11)10-4-2-3-9(5-10)7-13/h2-5,11-12,14H,6-8,13H2,1H3
InChIKeyLZGDSCYTVYHAEF-UHFFFAOYSA-N
XLogP1.91
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methylsulfanylpyrrolidin-2-yl)phenyl]methanamine?
The IUPAC name of [3-(4-methylsulfanylpyrrolidin-2-yl)phenyl]methanamine (CID 70841780) is [3-(4-methylsulfanylpyrrolidin-2-yl)phenyl]methanamine.
What is the SMILES notation for [3-(4-methylsulfanylpyrrolidin-2-yl)phenyl]methanamine?
The canonical SMILES for [3-(4-methylsulfanylpyrrolidin-2-yl)phenyl]methanamine is CSC1CNC(c2cccc(CN)c2)C1.
What is the InChIKey of [3-(4-methylsulfanylpyrrolidin-2-yl)phenyl]methanamine?
The InChIKey is LZGDSCYTVYHAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-15-11-6-12(14-8-11)10-4-2-3-9(5-10)7-13/h2-5,11-12,14H,6-8,13H2,1H3.
What are the key properties of [3-(4-methylsulfanylpyrrolidin-2-yl)phenyl]methanamine?
[3-(4-methylsulfanylpyrrolidin-2-yl)phenyl]methanamine has a molecular weight of 222.36 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylsulfanylpyrrolidin-2-yl)phenyl]methanamine is sourced from PubChem (CID 70841780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).