2-[1-(methylamino)ethyl]-5-(3-methylsulfonylthiomorpholin-4-yl)phenol

C14H22N2O3S2 — CID 79591492

IUPAC2-[1-(methylamino)ethyl]-5-(3-methylsulfonylthiomorpholin-4-yl)phenol
SMILESCNC(C)c1ccc(N2CCSCC2S(C)(=O)=O)cc1O
InChIInChI=1S/C14H22N2O3S2/c1-10(15-2)12-5-4-11(8-13(12)17)16-6-7-20-9-14(16)21(3,18)19/h4-5,8,10,14-15,17H,6-7,9H2,1-3H3
InChIKeyLHYHAAHEHIRXJL-UHFFFAOYSA-N
MW330.48 g/mol
LogP1.60
Rot. Bonds4

About 2-[1-(methylamino)ethyl]-5-(3-methylsulfonylthiomorpholin-4-yl)phenol

2-[1-(methylamino)ethyl]-5-(3-methylsulfonylthiomorpholin-4-yl)phenol (PubChem CID 79591492) has the molecular formula C14H22N2O3S2 and a molecular weight of 330.48 g/mol. Its IUPAC name is 2-[1-(methylamino)ethyl]-5-(3-methylsulfonylthiomorpholin-4-yl)phenol.

Molecular Properties

Compound Name2-[1-(methylamino)ethyl]-5-(3-methylsulfonylthiomorpholin-4-yl)phenol
PubChem CID79591492
Molecular FormulaC14H22N2O3S2
Molecular Weight330.48 g/mol
Exact Mass330.11
IUPAC Name2-[1-(methylamino)ethyl]-5-(3-methylsulfonylthiomorpholin-4-yl)phenol
SMILESCNC(C)c1ccc(N2CCSCC2S(C)(=O)=O)cc1O
InChIInChI=1S/C14H22N2O3S2/c1-10(15-2)12-5-4-11(8-13(12)17)16-6-7-20-9-14(16)21(3,18)19/h4-5,8,10,14-15,17H,6-7,9H2,1-3H3
InChIKeyLHYHAAHEHIRXJL-UHFFFAOYSA-N
XLogP1.60
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(methylamino)ethyl]-5-(3-methylsulfonylthiomorpholin-4-yl)phenol?
The IUPAC name of 2-[1-(methylamino)ethyl]-5-(3-methylsulfonylthiomorpholin-4-yl)phenol (CID 79591492) is 2-[1-(methylamino)ethyl]-5-(3-methylsulfonylthiomorpholin-4-yl)phenol.
What is the SMILES notation for 2-[1-(methylamino)ethyl]-5-(3-methylsulfonylthiomorpholin-4-yl)phenol?
The canonical SMILES for 2-[1-(methylamino)ethyl]-5-(3-methylsulfonylthiomorpholin-4-yl)phenol is CNC(C)c1ccc(N2CCSCC2S(C)(=O)=O)cc1O.
What is the InChIKey of 2-[1-(methylamino)ethyl]-5-(3-methylsulfonylthiomorpholin-4-yl)phenol?
The InChIKey is LHYHAAHEHIRXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S2/c1-10(15-2)12-5-4-11(8-13(12)17)16-6-7-20-9-14(16)21(3,18)19/h4-5,8,10,14-15,17H,6-7,9H2,1-3H3.
What are the key properties of 2-[1-(methylamino)ethyl]-5-(3-methylsulfonylthiomorpholin-4-yl)phenol?
2-[1-(methylamino)ethyl]-5-(3-methylsulfonylthiomorpholin-4-yl)phenol has a molecular weight of 330.48 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(methylamino)ethyl]-5-(3-methylsulfonylthiomorpholin-4-yl)phenol is sourced from PubChem (CID 79591492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).