N-[[3-[(3-methylsulfonylthiomorpholin-4-yl)methyl]oxolan-3-yl]methyl]ethanamine

C13H26N2O3S2 — CID 66381854

IUPACN-[[3-[(3-methylsulfonylthiomorpholin-4-yl)methyl]oxolan-3-yl]methyl]ethanamine
SMILESCCNCC1(CN2CCSCC2S(C)(=O)=O)CCOC1
InChIInChI=1S/C13H26N2O3S2/c1-3-14-9-13(4-6-18-11-13)10-15-5-7-19-8-12(15)20(2,16)17/h12,14H,3-11H2,1-2H3
InChIKeyJAMBWIXPXWZWHQ-UHFFFAOYSA-N
MW322.50 g/mol
LogP0.42
Rot. Bonds6

About N-[[3-[(3-methylsulfonylthiomorpholin-4-yl)methyl]oxolan-3-yl]methyl]ethanamine

N-[[3-[(3-methylsulfonylthiomorpholin-4-yl)methyl]oxolan-3-yl]methyl]ethanamine (PubChem CID 66381854) has the molecular formula C13H26N2O3S2 and a molecular weight of 322.50 g/mol. Its IUPAC name is N-[[3-[(3-methylsulfonylthiomorpholin-4-yl)methyl]oxolan-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-[(3-methylsulfonylthiomorpholin-4-yl)methyl]oxolan-3-yl]methyl]ethanamine
PubChem CID66381854
Molecular FormulaC13H26N2O3S2
Molecular Weight322.50 g/mol
Exact Mass322.14
IUPAC NameN-[[3-[(3-methylsulfonylthiomorpholin-4-yl)methyl]oxolan-3-yl]methyl]ethanamine
SMILESCCNCC1(CN2CCSCC2S(C)(=O)=O)CCOC1
InChIInChI=1S/C13H26N2O3S2/c1-3-14-9-13(4-6-18-11-13)10-15-5-7-19-8-12(15)20(2,16)17/h12,14H,3-11H2,1-2H3
InChIKeyJAMBWIXPXWZWHQ-UHFFFAOYSA-N
XLogP0.42
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3-methylsulfonylthiomorpholin-4-yl)methyl]oxolan-3-yl]methyl]ethanamine?
The IUPAC name of N-[[3-[(3-methylsulfonylthiomorpholin-4-yl)methyl]oxolan-3-yl]methyl]ethanamine (CID 66381854) is N-[[3-[(3-methylsulfonylthiomorpholin-4-yl)methyl]oxolan-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[3-[(3-methylsulfonylthiomorpholin-4-yl)methyl]oxolan-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[3-[(3-methylsulfonylthiomorpholin-4-yl)methyl]oxolan-3-yl]methyl]ethanamine is CCNCC1(CN2CCSCC2S(C)(=O)=O)CCOC1.
What is the InChIKey of N-[[3-[(3-methylsulfonylthiomorpholin-4-yl)methyl]oxolan-3-yl]methyl]ethanamine?
The InChIKey is JAMBWIXPXWZWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3S2/c1-3-14-9-13(4-6-18-11-13)10-15-5-7-19-8-12(15)20(2,16)17/h12,14H,3-11H2,1-2H3.
What are the key properties of N-[[3-[(3-methylsulfonylthiomorpholin-4-yl)methyl]oxolan-3-yl]methyl]ethanamine?
N-[[3-[(3-methylsulfonylthiomorpholin-4-yl)methyl]oxolan-3-yl]methyl]ethanamine has a molecular weight of 322.50 g/mol, XLogP of 0.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3-methylsulfonylthiomorpholin-4-yl)methyl]oxolan-3-yl]methyl]ethanamine is sourced from PubChem (CID 66381854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).