4-(3-tert-butyl-5-methylsulfinylphenyl)butan-1-amine

C15H25NOS — CID 90210294

IUPAC4-(3-tert-butyl-5-methylsulfinylphenyl)butan-1-amine
SMILESCS(=O)c1cc(CCCCN)cc(C(C)(C)C)c1
InChIInChI=1S/C15H25NOS/c1-15(2,3)13-9-12(7-5-6-8-16)10-14(11-13)18(4)17/h9-11H,5-8,16H2,1-4H3
InChIKeyCPFKATLBIZGVPX-UHFFFAOYSA-N
MW267.44 g/mol
LogP3.00
Rot. Bonds5

About 4-(3-tert-butyl-5-methylsulfinylphenyl)butan-1-amine

4-(3-tert-butyl-5-methylsulfinylphenyl)butan-1-amine (PubChem CID 90210294) has the molecular formula C15H25NOS and a molecular weight of 267.44 g/mol. Its IUPAC name is 4-(3-tert-butyl-5-methylsulfinylphenyl)butan-1-amine.

Molecular Properties

Compound Name4-(3-tert-butyl-5-methylsulfinylphenyl)butan-1-amine
PubChem CID90210294
Molecular FormulaC15H25NOS
Molecular Weight267.44 g/mol
Exact Mass267.17
IUPAC Name4-(3-tert-butyl-5-methylsulfinylphenyl)butan-1-amine
SMILESCS(=O)c1cc(CCCCN)cc(C(C)(C)C)c1
InChIInChI=1S/C15H25NOS/c1-15(2,3)13-9-12(7-5-6-8-16)10-14(11-13)18(4)17/h9-11H,5-8,16H2,1-4H3
InChIKeyCPFKATLBIZGVPX-UHFFFAOYSA-N
XLogP3.00
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butyl-5-methylsulfinylphenyl)butan-1-amine?
The IUPAC name of 4-(3-tert-butyl-5-methylsulfinylphenyl)butan-1-amine (CID 90210294) is 4-(3-tert-butyl-5-methylsulfinylphenyl)butan-1-amine.
What is the SMILES notation for 4-(3-tert-butyl-5-methylsulfinylphenyl)butan-1-amine?
The canonical SMILES for 4-(3-tert-butyl-5-methylsulfinylphenyl)butan-1-amine is CS(=O)c1cc(CCCCN)cc(C(C)(C)C)c1.
What is the InChIKey of 4-(3-tert-butyl-5-methylsulfinylphenyl)butan-1-amine?
The InChIKey is CPFKATLBIZGVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NOS/c1-15(2,3)13-9-12(7-5-6-8-16)10-14(11-13)18(4)17/h9-11H,5-8,16H2,1-4H3.
What are the key properties of 4-(3-tert-butyl-5-methylsulfinylphenyl)butan-1-amine?
4-(3-tert-butyl-5-methylsulfinylphenyl)butan-1-amine has a molecular weight of 267.44 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butyl-5-methylsulfinylphenyl)butan-1-amine is sourced from PubChem (CID 90210294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).