6-butylsulfinyl-2,2-dimethylhexan-1-amine

C12H27NOS — CID 106714802

IUPAC6-butylsulfinyl-2,2-dimethylhexan-1-amine
SMILESCCCCS(=O)CCCCC(C)(C)CN
InChIInChI=1S/C12H27NOS/c1-4-5-9-15(14)10-7-6-8-12(2,3)11-13/h4-11,13H2,1-3H3
InChIKeyUOPHOFXGSWWSHI-UHFFFAOYSA-N
MW233.42 g/mol
LogP2.69
Rot. Bonds9

About 6-butylsulfinyl-2,2-dimethylhexan-1-amine

6-butylsulfinyl-2,2-dimethylhexan-1-amine (PubChem CID 106714802) has the molecular formula C12H27NOS and a molecular weight of 233.42 g/mol. Its IUPAC name is 6-butylsulfinyl-2,2-dimethylhexan-1-amine.

Molecular Properties

Compound Name6-butylsulfinyl-2,2-dimethylhexan-1-amine
PubChem CID106714802
Molecular FormulaC12H27NOS
Molecular Weight233.42 g/mol
Exact Mass233.18
IUPAC Name6-butylsulfinyl-2,2-dimethylhexan-1-amine
SMILESCCCCS(=O)CCCCC(C)(C)CN
InChIInChI=1S/C12H27NOS/c1-4-5-9-15(14)10-7-6-8-12(2,3)11-13/h4-11,13H2,1-3H3
InChIKeyUOPHOFXGSWWSHI-UHFFFAOYSA-N
XLogP2.69
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.42
LogP ≤ 52.69
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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Related Compounds

2-Tert-butyl-5-ethylsulfonyl-2-fluoropentan-1-amine
CID 112566615
6-Ethyl-6-methyl-1-oxothiepan-2-amine
CID 91153225
(2R)-2-methyl-2-propylsulfinyldecan-1-amine
CID 150457506
5,5-Dimethyl-6-methylsulfanylhexan-1-amine
CID 164118441
6-Ethylsulfonyl-2,2-dimethylhexan-3-amine
CID 61057473
[1-(2-Ethylsulfonylethyl)cyclopentyl]methanamine
CID 62725091
2-Methyl-2-(2-methylsulfonylethyl)pentan-1-amine
CID 62725898
2-(2-Ethylsulfonylethyl)-2-methylpentan-1-amine
CID 62726102
2-Ethyl-2-(2-methylsulfonylethyl)hexan-1-amine
CID 62726318
2-Ethyl-2-(2-ethylsulfonylethyl)hexan-1-amine
CID 62726319
2,2-Dimethyl-5-methylsulfonylpentan-1-amine
CID 63195833
2-Methyl-5-methylsulfonyl-2-propylpentan-1-amine
CID 63195923

Frequently Asked Questions

What is the IUPAC name of 6-butylsulfinyl-2,2-dimethylhexan-1-amine?
The IUPAC name of 6-butylsulfinyl-2,2-dimethylhexan-1-amine (CID 106714802) is 6-butylsulfinyl-2,2-dimethylhexan-1-amine.
What is the SMILES notation for 6-butylsulfinyl-2,2-dimethylhexan-1-amine?
The canonical SMILES for 6-butylsulfinyl-2,2-dimethylhexan-1-amine is CCCCS(=O)CCCCC(C)(C)CN.
What is the InChIKey of 6-butylsulfinyl-2,2-dimethylhexan-1-amine?
The InChIKey is UOPHOFXGSWWSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NOS/c1-4-5-9-15(14)10-7-6-8-12(2,3)11-13/h4-11,13H2,1-3H3.
What are the key properties of 6-butylsulfinyl-2,2-dimethylhexan-1-amine?
6-butylsulfinyl-2,2-dimethylhexan-1-amine has a molecular weight of 233.42 g/mol, XLogP of 2.69, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butylsulfinyl-2,2-dimethylhexan-1-amine is sourced from PubChem (CID 106714802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).