2-methylsulfonyl-N-(oxan-4-ylmethyl)ethanamine

C9H19NO3S — CID 62384571

IUPAC2-methylsulfonyl-N-(oxan-4-ylmethyl)ethanamine
SMILESCS(=O)(=O)CCNCC1CCOCC1
InChIInChI=1S/C9H19NO3S/c1-14(11,12)7-4-10-8-9-2-5-13-6-3-9/h9-10H,2-8H2,1H3
InChIKeyLATQLJUBSNEVJF-UHFFFAOYSA-N
MW221.32 g/mol
LogP0.05
Rot. Bonds5

About 2-methylsulfonyl-N-(oxan-4-ylmethyl)ethanamine

2-methylsulfonyl-N-(oxan-4-ylmethyl)ethanamine (PubChem CID 62384571) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is 2-methylsulfonyl-N-(oxan-4-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-methylsulfonyl-N-(oxan-4-ylmethyl)ethanamine
PubChem CID62384571
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name2-methylsulfonyl-N-(oxan-4-ylmethyl)ethanamine
SMILESCS(=O)(=O)CCNCC1CCOCC1
InChIInChI=1S/C9H19NO3S/c1-14(11,12)7-4-10-8-9-2-5-13-6-3-9/h9-10H,2-8H2,1H3
InChIKeyLATQLJUBSNEVJF-UHFFFAOYSA-N
XLogP0.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-methylsulfonyl-N-(oxan-4-ylmethyl)ethanamine?
The IUPAC name of 2-methylsulfonyl-N-(oxan-4-ylmethyl)ethanamine (CID 62384571) is 2-methylsulfonyl-N-(oxan-4-ylmethyl)ethanamine.
What is the SMILES notation for 2-methylsulfonyl-N-(oxan-4-ylmethyl)ethanamine?
The canonical SMILES for 2-methylsulfonyl-N-(oxan-4-ylmethyl)ethanamine is CS(=O)(=O)CCNCC1CCOCC1.
What is the InChIKey of 2-methylsulfonyl-N-(oxan-4-ylmethyl)ethanamine?
The InChIKey is LATQLJUBSNEVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-14(11,12)7-4-10-8-9-2-5-13-6-3-9/h9-10H,2-8H2,1H3.
What are the key properties of 2-methylsulfonyl-N-(oxan-4-ylmethyl)ethanamine?
2-methylsulfonyl-N-(oxan-4-ylmethyl)ethanamine has a molecular weight of 221.32 g/mol, XLogP of 0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-N-(oxan-4-ylmethyl)ethanamine is sourced from PubChem (CID 62384571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).