2-ethoxy-3-(2-methylsulfonylethylsulfanyl)propan-1-amine

C8H19NO3S2 — CID 63659926

IUPAC2-ethoxy-3-(2-methylsulfonylethylsulfanyl)propan-1-amine
SMILESCCOC(CN)CSCCS(C)(=O)=O
InChIInChI=1S/C8H19NO3S2/c1-3-12-8(6-9)7-13-4-5-14(2,10)11/h8H,3-7,9H2,1-2H3
InChIKeyHDCFHCIWXPIXTI-UHFFFAOYSA-N
MW241.38 g/mol
LogP0.13
Rot. Bonds8

About 2-ethoxy-3-(2-methylsulfonylethylsulfanyl)propan-1-amine

2-ethoxy-3-(2-methylsulfonylethylsulfanyl)propan-1-amine (PubChem CID 63659926) has the molecular formula C8H19NO3S2 and a molecular weight of 241.38 g/mol. Its IUPAC name is 2-ethoxy-3-(2-methylsulfonylethylsulfanyl)propan-1-amine.

Molecular Properties

Compound Name2-ethoxy-3-(2-methylsulfonylethylsulfanyl)propan-1-amine
PubChem CID63659926
Molecular FormulaC8H19NO3S2
Molecular Weight241.38 g/mol
Exact Mass241.08
IUPAC Name2-ethoxy-3-(2-methylsulfonylethylsulfanyl)propan-1-amine
SMILESCCOC(CN)CSCCS(C)(=O)=O
InChIInChI=1S/C8H19NO3S2/c1-3-12-8(6-9)7-13-4-5-14(2,10)11/h8H,3-7,9H2,1-2H3
InChIKeyHDCFHCIWXPIXTI-UHFFFAOYSA-N
XLogP0.13
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 50.13
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 2-ethoxy-3-(2-methylsulfonylethylsulfanyl)propan-1-amine?
The IUPAC name of 2-ethoxy-3-(2-methylsulfonylethylsulfanyl)propan-1-amine (CID 63659926) is 2-ethoxy-3-(2-methylsulfonylethylsulfanyl)propan-1-amine.
What is the SMILES notation for 2-ethoxy-3-(2-methylsulfonylethylsulfanyl)propan-1-amine?
The canonical SMILES for 2-ethoxy-3-(2-methylsulfonylethylsulfanyl)propan-1-amine is CCOC(CN)CSCCS(C)(=O)=O.
What is the InChIKey of 2-ethoxy-3-(2-methylsulfonylethylsulfanyl)propan-1-amine?
The InChIKey is HDCFHCIWXPIXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO3S2/c1-3-12-8(6-9)7-13-4-5-14(2,10)11/h8H,3-7,9H2,1-2H3.
What are the key properties of 2-ethoxy-3-(2-methylsulfonylethylsulfanyl)propan-1-amine?
2-ethoxy-3-(2-methylsulfonylethylsulfanyl)propan-1-amine has a molecular weight of 241.38 g/mol, XLogP of 0.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-(2-methylsulfonylethylsulfanyl)propan-1-amine is sourced from PubChem (CID 63659926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).