N-(1,4-dioxan-2-ylmethyl)-2-methylsulfonylethanamine

C8H17NO4S — CID 61023583

IUPACN-(1,4-dioxan-2-ylmethyl)-2-methylsulfonylethanamine
SMILESCS(=O)(=O)CCNCC1COCCO1
InChIInChI=1S/C8H17NO4S/c1-14(10,11)5-2-9-6-8-7-12-3-4-13-8/h8-9H,2-7H2,1H3
InChIKeySKIXMHILCKDSHW-UHFFFAOYSA-N
MW223.29 g/mol
LogP-0.96
Rot. Bonds5

About N-(1,4-dioxan-2-ylmethyl)-2-methylsulfonylethanamine

N-(1,4-dioxan-2-ylmethyl)-2-methylsulfonylethanamine (PubChem CID 61023583) has the molecular formula C8H17NO4S and a molecular weight of 223.29 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-2-methylsulfonylethanamine.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-2-methylsulfonylethanamine
PubChem CID61023583
Molecular FormulaC8H17NO4S
Molecular Weight223.29 g/mol
Exact Mass223.09
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-2-methylsulfonylethanamine
SMILESCS(=O)(=O)CCNCC1COCCO1
InChIInChI=1S/C8H17NO4S/c1-14(10,11)5-2-9-6-8-7-12-3-4-13-8/h8-9H,2-7H2,1H3
InChIKeySKIXMHILCKDSHW-UHFFFAOYSA-N
XLogP-0.96
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 5-0.96
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-(1,4-dioxan-2-ylmethyl)-2-methylsulfonylethanamine?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-2-methylsulfonylethanamine (CID 61023583) is N-(1,4-dioxan-2-ylmethyl)-2-methylsulfonylethanamine.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-2-methylsulfonylethanamine?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-2-methylsulfonylethanamine is CS(=O)(=O)CCNCC1COCCO1.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-2-methylsulfonylethanamine?
The InChIKey is SKIXMHILCKDSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4S/c1-14(10,11)5-2-9-6-8-7-12-3-4-13-8/h8-9H,2-7H2,1H3.
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-2-methylsulfonylethanamine?
N-(1,4-dioxan-2-ylmethyl)-2-methylsulfonylethanamine has a molecular weight of 223.29 g/mol, XLogP of -0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-2-methylsulfonylethanamine is sourced from PubChem (CID 61023583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).