6-[(3,5-dimethylphenyl)methylsulfinyl]-2,2-dimethylhexan-1-amine

C17H29NOS — CID 106714818

IUPAC6-[(3,5-dimethylphenyl)methylsulfinyl]-2,2-dimethylhexan-1-amine
SMILESCc1cc(C)cc(CS(=O)CCCCC(C)(C)CN)c1
InChIInChI=1S/C17H29NOS/c1-14-9-15(2)11-16(10-14)12-20(19)8-6-5-7-17(3,4)13-18/h9-11H,5-8,12-13,18H2,1-4H3
InChIKeyFEPBBDLZXDFKCV-UHFFFAOYSA-N
MW295.49 g/mol
LogP3.71
Rot. Bonds8

About 6-[(3,5-dimethylphenyl)methylsulfinyl]-2,2-dimethylhexan-1-amine

6-[(3,5-dimethylphenyl)methylsulfinyl]-2,2-dimethylhexan-1-amine (PubChem CID 106714818) has the molecular formula C17H29NOS and a molecular weight of 295.49 g/mol. Its IUPAC name is 6-[(3,5-dimethylphenyl)methylsulfinyl]-2,2-dimethylhexan-1-amine.

Molecular Properties

Compound Name6-[(3,5-dimethylphenyl)methylsulfinyl]-2,2-dimethylhexan-1-amine
PubChem CID106714818
Molecular FormulaC17H29NOS
Molecular Weight295.49 g/mol
Exact Mass295.20
IUPAC Name6-[(3,5-dimethylphenyl)methylsulfinyl]-2,2-dimethylhexan-1-amine
SMILESCc1cc(C)cc(CS(=O)CCCCC(C)(C)CN)c1
InChIInChI=1S/C17H29NOS/c1-14-9-15(2)11-16(10-14)12-20(19)8-6-5-7-17(3,4)13-18/h9-11H,5-8,12-13,18H2,1-4H3
InChIKeyFEPBBDLZXDFKCV-UHFFFAOYSA-N
XLogP3.71
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.49
LogP ≤ 53.71
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 6-[(3,5-dimethylphenyl)methylsulfinyl]-2,2-dimethylhexan-1-amine?
The IUPAC name of 6-[(3,5-dimethylphenyl)methylsulfinyl]-2,2-dimethylhexan-1-amine (CID 106714818) is 6-[(3,5-dimethylphenyl)methylsulfinyl]-2,2-dimethylhexan-1-amine.
What is the SMILES notation for 6-[(3,5-dimethylphenyl)methylsulfinyl]-2,2-dimethylhexan-1-amine?
The canonical SMILES for 6-[(3,5-dimethylphenyl)methylsulfinyl]-2,2-dimethylhexan-1-amine is Cc1cc(C)cc(CS(=O)CCCCC(C)(C)CN)c1.
What is the InChIKey of 6-[(3,5-dimethylphenyl)methylsulfinyl]-2,2-dimethylhexan-1-amine?
The InChIKey is FEPBBDLZXDFKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NOS/c1-14-9-15(2)11-16(10-14)12-20(19)8-6-5-7-17(3,4)13-18/h9-11H,5-8,12-13,18H2,1-4H3.
What are the key properties of 6-[(3,5-dimethylphenyl)methylsulfinyl]-2,2-dimethylhexan-1-amine?
6-[(3,5-dimethylphenyl)methylsulfinyl]-2,2-dimethylhexan-1-amine has a molecular weight of 295.49 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,5-dimethylphenyl)methylsulfinyl]-2,2-dimethylhexan-1-amine is sourced from PubChem (CID 106714818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).