3-(2,5-dimethylphenyl)sulfinylbutan-2-amine

C12H19NOS — CID 64657321

IUPAC3-(2,5-dimethylphenyl)sulfinylbutan-2-amine
SMILESCc1ccc(C)c(S(=O)C(C)C(C)N)c1
InChIInChI=1S/C12H19NOS/c1-8-5-6-9(2)12(7-8)15(14)11(4)10(3)13/h5-7,10-11H,13H2,1-4H3
InChIKeyQPIFIWMMEUFXJX-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.15
Rot. Bonds3

About 3-(2,5-dimethylphenyl)sulfinylbutan-2-amine

3-(2,5-dimethylphenyl)sulfinylbutan-2-amine (PubChem CID 64657321) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)sulfinylbutan-2-amine.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)sulfinylbutan-2-amine
PubChem CID64657321
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name3-(2,5-dimethylphenyl)sulfinylbutan-2-amine
SMILESCc1ccc(C)c(S(=O)C(C)C(C)N)c1
InChIInChI=1S/C12H19NOS/c1-8-5-6-9(2)12(7-8)15(14)11(4)10(3)13/h5-7,10-11H,13H2,1-4H3
InChIKeyQPIFIWMMEUFXJX-UHFFFAOYSA-N
XLogP2.15
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 ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)sulfinylbutan-2-amine?
The IUPAC name of 3-(2,5-dimethylphenyl)sulfinylbutan-2-amine (CID 64657321) is 3-(2,5-dimethylphenyl)sulfinylbutan-2-amine.
What is the SMILES notation for 3-(2,5-dimethylphenyl)sulfinylbutan-2-amine?
The canonical SMILES for 3-(2,5-dimethylphenyl)sulfinylbutan-2-amine is Cc1ccc(C)c(S(=O)C(C)C(C)N)c1.
What is the InChIKey of 3-(2,5-dimethylphenyl)sulfinylbutan-2-amine?
The InChIKey is QPIFIWMMEUFXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-8-5-6-9(2)12(7-8)15(14)11(4)10(3)13/h5-7,10-11H,13H2,1-4H3.
What are the key properties of 3-(2,5-dimethylphenyl)sulfinylbutan-2-amine?
3-(2,5-dimethylphenyl)sulfinylbutan-2-amine has a molecular weight of 225.36 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)sulfinylbutan-2-amine is sourced from PubChem (CID 64657321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).