N-[3-(3-ethylsulfonylthiomorpholin-4-yl)propyl]-2-methylpropan-1-amine

C13H28N2O2S2 — CID 66375791

IUPACN-[3-(3-ethylsulfonylthiomorpholin-4-yl)propyl]-2-methylpropan-1-amine
SMILESCCS(=O)(=O)C1CSCCN1CCCNCC(C)C
InChIInChI=1S/C13H28N2O2S2/c1-4-19(16,17)13-11-18-9-8-15(13)7-5-6-14-10-12(2)3/h12-14H,4-11H2,1-3H3
InChIKeyOJJFPUSXLJRBHD-UHFFFAOYSA-N
MW308.51 g/mol
LogP1.43
Rot. Bonds8

About N-[3-(3-ethylsulfonylthiomorpholin-4-yl)propyl]-2-methylpropan-1-amine

N-[3-(3-ethylsulfonylthiomorpholin-4-yl)propyl]-2-methylpropan-1-amine (PubChem CID 66375791) has the molecular formula C13H28N2O2S2 and a molecular weight of 308.51 g/mol. Its IUPAC name is N-[3-(3-ethylsulfonylthiomorpholin-4-yl)propyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[3-(3-ethylsulfonylthiomorpholin-4-yl)propyl]-2-methylpropan-1-amine
PubChem CID66375791
Molecular FormulaC13H28N2O2S2
Molecular Weight308.51 g/mol
Exact Mass308.16
IUPAC NameN-[3-(3-ethylsulfonylthiomorpholin-4-yl)propyl]-2-methylpropan-1-amine
SMILESCCS(=O)(=O)C1CSCCN1CCCNCC(C)C
InChIInChI=1S/C13H28N2O2S2/c1-4-19(16,17)13-11-18-9-8-15(13)7-5-6-14-10-12(2)3/h12-14H,4-11H2,1-3H3
InChIKeyOJJFPUSXLJRBHD-UHFFFAOYSA-N
XLogP1.43
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.51
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[3-(3-ethylsulfonylthiomorpholin-4-yl)propyl]-2-methylpropan-1-amine?
The IUPAC name of N-[3-(3-ethylsulfonylthiomorpholin-4-yl)propyl]-2-methylpropan-1-amine (CID 66375791) is N-[3-(3-ethylsulfonylthiomorpholin-4-yl)propyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[3-(3-ethylsulfonylthiomorpholin-4-yl)propyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[3-(3-ethylsulfonylthiomorpholin-4-yl)propyl]-2-methylpropan-1-amine is CCS(=O)(=O)C1CSCCN1CCCNCC(C)C.
What is the InChIKey of N-[3-(3-ethylsulfonylthiomorpholin-4-yl)propyl]-2-methylpropan-1-amine?
The InChIKey is OJJFPUSXLJRBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2S2/c1-4-19(16,17)13-11-18-9-8-15(13)7-5-6-14-10-12(2)3/h12-14H,4-11H2,1-3H3.
What are the key properties of N-[3-(3-ethylsulfonylthiomorpholin-4-yl)propyl]-2-methylpropan-1-amine?
N-[3-(3-ethylsulfonylthiomorpholin-4-yl)propyl]-2-methylpropan-1-amine has a molecular weight of 308.51 g/mol, XLogP of 1.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-ethylsulfonylthiomorpholin-4-yl)propyl]-2-methylpropan-1-amine is sourced from PubChem (CID 66375791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).