N-[[4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]methyl]propan-2-amine

C15H24N2O2S2 — CID 66382807

IUPACN-[[4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(N2CCSCC2S(C)(=O)=O)cc1
InChIInChI=1S/C15H24N2O2S2/c1-12(2)16-10-13-4-6-14(7-5-13)17-8-9-20-11-15(17)21(3,18)19/h4-7,12,15-16H,8-11H2,1-3H3
InChIKeyFASYOCLHLLCEOQ-UHFFFAOYSA-N
MW328.50 g/mol
LogP2.11
Rot. Bonds5

About N-[[4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]methyl]propan-2-amine

N-[[4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]methyl]propan-2-amine (PubChem CID 66382807) has the molecular formula C15H24N2O2S2 and a molecular weight of 328.50 g/mol. Its IUPAC name is N-[[4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]methyl]propan-2-amine
PubChem CID66382807
Molecular FormulaC15H24N2O2S2
Molecular Weight328.50 g/mol
Exact Mass328.13
IUPAC NameN-[[4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(N2CCSCC2S(C)(=O)=O)cc1
InChIInChI=1S/C15H24N2O2S2/c1-12(2)16-10-13-4-6-14(7-5-13)17-8-9-20-11-15(17)21(3,18)19/h4-7,12,15-16H,8-11H2,1-3H3
InChIKeyFASYOCLHLLCEOQ-UHFFFAOYSA-N
XLogP2.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]methyl]propan-2-amine (CID 66382807) is N-[[4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]methyl]propan-2-amine is CC(C)NCc1ccc(N2CCSCC2S(C)(=O)=O)cc1.
What is the InChIKey of N-[[4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]methyl]propan-2-amine?
The InChIKey is FASYOCLHLLCEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S2/c1-12(2)16-10-13-4-6-14(7-5-13)17-8-9-20-11-15(17)21(3,18)19/h4-7,12,15-16H,8-11H2,1-3H3.
What are the key properties of N-[[4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]methyl]propan-2-amine?
N-[[4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]methyl]propan-2-amine has a molecular weight of 328.50 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 66382807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).