6-[4-(3-cyclopentylsulfinylphenyl)butoxy]hexan-1-amine

C21H35NO2S — CID 141091690

IUPAC6-[4-(3-cyclopentylsulfinylphenyl)butoxy]hexan-1-amine
SMILESNCCCCCCOCCCCc1cccc(S(=O)C2CCCC2)c1
InChIInChI=1S/C21H35NO2S/c22-15-6-1-2-7-16-24-17-8-5-10-19-11-9-14-21(18-19)25(23)20-12-3-4-13-20/h9,11,14,18,20H,1-8,10,12-13,15-17,22H2
InChIKeyYCKLIBVVIMFEOA-UHFFFAOYSA-N
MW365.58 g/mol
LogP4.60
Rot. Bonds13

About 6-[4-(3-cyclopentylsulfinylphenyl)butoxy]hexan-1-amine

6-[4-(3-cyclopentylsulfinylphenyl)butoxy]hexan-1-amine (PubChem CID 141091690) has the molecular formula C21H35NO2S and a molecular weight of 365.58 g/mol. Its IUPAC name is 6-[4-(3-cyclopentylsulfinylphenyl)butoxy]hexan-1-amine.

Molecular Properties

Compound Name6-[4-(3-cyclopentylsulfinylphenyl)butoxy]hexan-1-amine
PubChem CID141091690
Molecular FormulaC21H35NO2S
Molecular Weight365.58 g/mol
Exact Mass365.24
IUPAC Name6-[4-(3-cyclopentylsulfinylphenyl)butoxy]hexan-1-amine
SMILESNCCCCCCOCCCCc1cccc(S(=O)C2CCCC2)c1
InChIInChI=1S/C21H35NO2S/c22-15-6-1-2-7-16-24-17-8-5-10-19-11-9-14-21(18-19)25(23)20-12-3-4-13-20/h9,11,14,18,20H,1-8,10,12-13,15-17,22H2
InChIKeyYCKLIBVVIMFEOA-UHFFFAOYSA-N
XLogP4.60
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.58
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[4-(3-cyclopentylsulfinylphenyl)butoxy]hexan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-cyclopentylsulfinylphenyl)butoxy]hexan-1-amine?
The IUPAC name of 6-[4-(3-cyclopentylsulfinylphenyl)butoxy]hexan-1-amine (CID 141091690) is 6-[4-(3-cyclopentylsulfinylphenyl)butoxy]hexan-1-amine.
What is the SMILES notation for 6-[4-(3-cyclopentylsulfinylphenyl)butoxy]hexan-1-amine?
The canonical SMILES for 6-[4-(3-cyclopentylsulfinylphenyl)butoxy]hexan-1-amine is NCCCCCCOCCCCc1cccc(S(=O)C2CCCC2)c1.
What is the InChIKey of 6-[4-(3-cyclopentylsulfinylphenyl)butoxy]hexan-1-amine?
The InChIKey is YCKLIBVVIMFEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO2S/c22-15-6-1-2-7-16-24-17-8-5-10-19-11-9-14-21(18-19)25(23)20-12-3-4-13-20/h9,11,14,18,20H,1-8,10,12-13,15-17,22H2.
What are the key properties of 6-[4-(3-cyclopentylsulfinylphenyl)butoxy]hexan-1-amine?
6-[4-(3-cyclopentylsulfinylphenyl)butoxy]hexan-1-amine has a molecular weight of 365.58 g/mol, XLogP of 4.60, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-cyclopentylsulfinylphenyl)butoxy]hexan-1-amine is sourced from PubChem (CID 141091690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).