1-[4-(methylsulfonylmethyl)phenyl]cyclobutan-1-amine

C12H17NO2S — CID 117351561

IUPAC1-[4-(methylsulfonylmethyl)phenyl]cyclobutan-1-amine
SMILESCS(=O)(=O)Cc1ccc(C2(N)CCC2)cc1
InChIInChI=1S/C12H17NO2S/c1-16(14,15)9-10-3-5-11(6-4-10)12(13)7-2-8-12/h3-6H,2,7-9,13H2,1H3
InChIKeyFXTPLMJHYQLXCT-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.57
Rot. Bonds3

About 1-[4-(methylsulfonylmethyl)phenyl]cyclobutan-1-amine

1-[4-(methylsulfonylmethyl)phenyl]cyclobutan-1-amine (PubChem CID 117351561) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 1-[4-(methylsulfonylmethyl)phenyl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[4-(methylsulfonylmethyl)phenyl]cyclobutan-1-amine
PubChem CID117351561
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name1-[4-(methylsulfonylmethyl)phenyl]cyclobutan-1-amine
SMILESCS(=O)(=O)Cc1ccc(C2(N)CCC2)cc1
InChIInChI=1S/C12H17NO2S/c1-16(14,15)9-10-3-5-11(6-4-10)12(13)7-2-8-12/h3-6H,2,7-9,13H2,1H3
InChIKeyFXTPLMJHYQLXCT-UHFFFAOYSA-N
XLogP1.57
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(methylsulfonylmethyl)phenyl]cyclobutan-1-amine?
The IUPAC name of 1-[4-(methylsulfonylmethyl)phenyl]cyclobutan-1-amine (CID 117351561) is 1-[4-(methylsulfonylmethyl)phenyl]cyclobutan-1-amine.
What is the SMILES notation for 1-[4-(methylsulfonylmethyl)phenyl]cyclobutan-1-amine?
The canonical SMILES for 1-[4-(methylsulfonylmethyl)phenyl]cyclobutan-1-amine is CS(=O)(=O)Cc1ccc(C2(N)CCC2)cc1.
What is the InChIKey of 1-[4-(methylsulfonylmethyl)phenyl]cyclobutan-1-amine?
The InChIKey is FXTPLMJHYQLXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-16(14,15)9-10-3-5-11(6-4-10)12(13)7-2-8-12/h3-6H,2,7-9,13H2,1H3.
What are the key properties of 1-[4-(methylsulfonylmethyl)phenyl]cyclobutan-1-amine?
1-[4-(methylsulfonylmethyl)phenyl]cyclobutan-1-amine has a molecular weight of 239.34 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methylsulfonylmethyl)phenyl]cyclobutan-1-amine is sourced from PubChem (CID 117351561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).