2-ethylsulfonyl-N-(oxolan-3-ylmethyl)ethanamine

C9H19NO3S — CID 61039071

IUPAC2-ethylsulfonyl-N-(oxolan-3-ylmethyl)ethanamine
SMILESCCS(=O)(=O)CCNCC1CCOC1
InChIInChI=1S/C9H19NO3S/c1-2-14(11,12)6-4-10-7-9-3-5-13-8-9/h9-10H,2-8H2,1H3
InChIKeyOKRBTHIBJBIRJB-UHFFFAOYSA-N
MW221.32 g/mol
LogP0.05
Rot. Bonds6

About 2-ethylsulfonyl-N-(oxolan-3-ylmethyl)ethanamine

2-ethylsulfonyl-N-(oxolan-3-ylmethyl)ethanamine (PubChem CID 61039071) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is 2-ethylsulfonyl-N-(oxolan-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-ethylsulfonyl-N-(oxolan-3-ylmethyl)ethanamine
PubChem CID61039071
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name2-ethylsulfonyl-N-(oxolan-3-ylmethyl)ethanamine
SMILESCCS(=O)(=O)CCNCC1CCOC1
InChIInChI=1S/C9H19NO3S/c1-2-14(11,12)6-4-10-7-9-3-5-13-8-9/h9-10H,2-8H2,1H3
InChIKeyOKRBTHIBJBIRJB-UHFFFAOYSA-N
XLogP0.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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-ethylsulfonyl-N-(oxolan-3-ylmethyl)ethanamine?
The IUPAC name of 2-ethylsulfonyl-N-(oxolan-3-ylmethyl)ethanamine (CID 61039071) is 2-ethylsulfonyl-N-(oxolan-3-ylmethyl)ethanamine.
What is the SMILES notation for 2-ethylsulfonyl-N-(oxolan-3-ylmethyl)ethanamine?
The canonical SMILES for 2-ethylsulfonyl-N-(oxolan-3-ylmethyl)ethanamine is CCS(=O)(=O)CCNCC1CCOC1.
What is the InChIKey of 2-ethylsulfonyl-N-(oxolan-3-ylmethyl)ethanamine?
The InChIKey is OKRBTHIBJBIRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-2-14(11,12)6-4-10-7-9-3-5-13-8-9/h9-10H,2-8H2,1H3.
What are the key properties of 2-ethylsulfonyl-N-(oxolan-3-ylmethyl)ethanamine?
2-ethylsulfonyl-N-(oxolan-3-ylmethyl)ethanamine has a molecular weight of 221.32 g/mol, XLogP of 0.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-N-(oxolan-3-ylmethyl)ethanamine is sourced from PubChem (CID 61039071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).