3-(diethylamino)-2-methylbenzenesulfinic acid

C11H17NO2S — CID 57312712

IUPAC3-(diethylamino)-2-methylbenzenesulfinic acid
SMILESCCN(CC)c1cccc(S(=O)O)c1C
InChIInChI=1S/C11H17NO2S/c1-4-12(5-2)10-7-6-8-11(9(10)3)15(13)14/h6-8H,4-5H2,1-3H3,(H,13,14)
InChIKeyWHYWBYZSQCOCOM-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.42
Rot. Bonds4

About 3-(diethylamino)-2-methylbenzenesulfinic acid

3-(diethylamino)-2-methylbenzenesulfinic acid (PubChem CID 57312712) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is 3-(diethylamino)-2-methylbenzenesulfinic acid.

Molecular Properties

Compound Name3-(diethylamino)-2-methylbenzenesulfinic acid
PubChem CID57312712
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name3-(diethylamino)-2-methylbenzenesulfinic acid
SMILESCCN(CC)c1cccc(S(=O)O)c1C
InChIInChI=1S/C11H17NO2S/c1-4-12(5-2)10-7-6-8-11(9(10)3)15(13)14/h6-8H,4-5H2,1-3H3,(H,13,14)
InChIKeyWHYWBYZSQCOCOM-UHFFFAOYSA-N
XLogP2.42
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-2-methylbenzenesulfinic acid?
The IUPAC name of 3-(diethylamino)-2-methylbenzenesulfinic acid (CID 57312712) is 3-(diethylamino)-2-methylbenzenesulfinic acid.
What is the SMILES notation for 3-(diethylamino)-2-methylbenzenesulfinic acid?
The canonical SMILES for 3-(diethylamino)-2-methylbenzenesulfinic acid is CCN(CC)c1cccc(S(=O)O)c1C.
What is the InChIKey of 3-(diethylamino)-2-methylbenzenesulfinic acid?
The InChIKey is WHYWBYZSQCOCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-4-12(5-2)10-7-6-8-11(9(10)3)15(13)14/h6-8H,4-5H2,1-3H3,(H,13,14).
What are the key properties of 3-(diethylamino)-2-methylbenzenesulfinic acid?
3-(diethylamino)-2-methylbenzenesulfinic acid has a molecular weight of 227.33 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-2-methylbenzenesulfinic acid is sourced from PubChem (CID 57312712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).