2-(benzenesulfinyl)-N,N-diethylethanamine

C12H19NOS — CID 880114

IUPAC2-(benzenesulfinyl)-N,N-diethylethanamine
SMILESCCN(CC)CCS(=O)c1ccccc1
InChIInChI=1S/C12H19NOS/c1-3-13(4-2)10-11-15(14)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3
InChIKeyWPQTXOHIHPUDMM-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.14
Rot. Bonds6

About 2-(benzenesulfinyl)-N,N-diethylethanamine

2-(benzenesulfinyl)-N,N-diethylethanamine (PubChem CID 880114) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 2-(benzenesulfinyl)-N,N-diethylethanamine.

Molecular Properties

Compound Name2-(benzenesulfinyl)-N,N-diethylethanamine
PubChem CID880114
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name2-(benzenesulfinyl)-N,N-diethylethanamine
SMILESCCN(CC)CCS(=O)c1ccccc1
InChIInChI=1S/C12H19NOS/c1-3-13(4-2)10-11-15(14)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3
InChIKeyWPQTXOHIHPUDMM-UHFFFAOYSA-N
XLogP2.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfinyl)-N,N-diethylethanamine?
The IUPAC name of 2-(benzenesulfinyl)-N,N-diethylethanamine (CID 880114) is 2-(benzenesulfinyl)-N,N-diethylethanamine.
What is the SMILES notation for 2-(benzenesulfinyl)-N,N-diethylethanamine?
The canonical SMILES for 2-(benzenesulfinyl)-N,N-diethylethanamine is CCN(CC)CCS(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfinyl)-N,N-diethylethanamine?
The InChIKey is WPQTXOHIHPUDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-3-13(4-2)10-11-15(14)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3.
What are the key properties of 2-(benzenesulfinyl)-N,N-diethylethanamine?
2-(benzenesulfinyl)-N,N-diethylethanamine has a molecular weight of 225.36 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfinyl)-N,N-diethylethanamine is sourced from PubChem (CID 880114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).