2-tert-butylsulfinyl-1-phenylethanamine

C12H19NOS — CID 64651527

IUPAC2-tert-butylsulfinyl-1-phenylethanamine
SMILESCC(C)(C)S(=O)CC(N)c1ccccc1
InChIInChI=1S/C12H19NOS/c1-12(2,3)15(14)9-11(13)10-7-5-4-6-8-10/h4-8,11H,9,13H2,1-3H3
InChIKeyFJMCLSHWVFYTMZ-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.23
Rot. Bonds3

About 2-tert-butylsulfinyl-1-phenylethanamine

2-tert-butylsulfinyl-1-phenylethanamine (PubChem CID 64651527) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 2-tert-butylsulfinyl-1-phenylethanamine.

Molecular Properties

Compound Name2-tert-butylsulfinyl-1-phenylethanamine
PubChem CID64651527
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name2-tert-butylsulfinyl-1-phenylethanamine
SMILESCC(C)(C)S(=O)CC(N)c1ccccc1
InChIInChI=1S/C12H19NOS/c1-12(2,3)15(14)9-11(13)10-7-5-4-6-8-10/h4-8,11H,9,13H2,1-3H3
InChIKeyFJMCLSHWVFYTMZ-UHFFFAOYSA-N
XLogP2.23
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfinyl-1-phenylethanamine?
The IUPAC name of 2-tert-butylsulfinyl-1-phenylethanamine (CID 64651527) is 2-tert-butylsulfinyl-1-phenylethanamine.
What is the SMILES notation for 2-tert-butylsulfinyl-1-phenylethanamine?
The canonical SMILES for 2-tert-butylsulfinyl-1-phenylethanamine is CC(C)(C)S(=O)CC(N)c1ccccc1.
What is the InChIKey of 2-tert-butylsulfinyl-1-phenylethanamine?
The InChIKey is FJMCLSHWVFYTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-12(2,3)15(14)9-11(13)10-7-5-4-6-8-10/h4-8,11H,9,13H2,1-3H3.
What are the key properties of 2-tert-butylsulfinyl-1-phenylethanamine?
2-tert-butylsulfinyl-1-phenylethanamine has a molecular weight of 225.36 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfinyl-1-phenylethanamine is sourced from PubChem (CID 64651527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).