5-benzylsulfinylpentan-1-amine

C12H19NOS — CID 81329024

IUPAC5-benzylsulfinylpentan-1-amine
SMILESNCCCCCS(=O)Cc1ccccc1
InChIInChI=1S/C12H19NOS/c13-9-5-2-6-10-15(14)11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11,13H2
InChIKeyVDJYKHJDTYZPEL-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.06
Rot. Bonds7

About 5-benzylsulfinylpentan-1-amine

5-benzylsulfinylpentan-1-amine (PubChem CID 81329024) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 5-benzylsulfinylpentan-1-amine.

Molecular Properties

Compound Name5-benzylsulfinylpentan-1-amine
PubChem CID81329024
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name5-benzylsulfinylpentan-1-amine
SMILESNCCCCCS(=O)Cc1ccccc1
InChIInChI=1S/C12H19NOS/c13-9-5-2-6-10-15(14)11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11,13H2
InChIKeyVDJYKHJDTYZPEL-UHFFFAOYSA-N
XLogP2.06
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.06
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

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4-(4-phenylbutylsulfinyl)butylbenzene
CID 66797089
13-phenyltridecan-1-amine
CID 19801439
1-(benzylsulfinylmethyl)-4-chlorobenzene
CID 12907855
N-(3-benzylsulfinylpropyl)-2-methylpropan-1-amine
CID 64660306
1-chloro-4-(decylsulfinylmethyl)benzene
CID 57212623
1-(3-benzylsulfinylpropoxy)-4-fluorobenzene
CID 47022814
2-benzylsulfinylacetamide;ethane
CID 91390108

Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfinylpentan-1-amine?
The IUPAC name of 5-benzylsulfinylpentan-1-amine (CID 81329024) is 5-benzylsulfinylpentan-1-amine.
What is the SMILES notation for 5-benzylsulfinylpentan-1-amine?
The canonical SMILES for 5-benzylsulfinylpentan-1-amine is NCCCCCS(=O)Cc1ccccc1.
What is the InChIKey of 5-benzylsulfinylpentan-1-amine?
The InChIKey is VDJYKHJDTYZPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c13-9-5-2-6-10-15(14)11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11,13H2.
What are the key properties of 5-benzylsulfinylpentan-1-amine?
5-benzylsulfinylpentan-1-amine has a molecular weight of 225.36 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfinylpentan-1-amine is sourced from PubChem (CID 81329024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).