2-pentylsulfinyl-1-phenylethanamine

C13H21NOS — CID 107758816

IUPAC2-pentylsulfinyl-1-phenylethanamine
SMILESCCCCCS(=O)CC(N)c1ccccc1
InChIInChI=1S/C13H21NOS/c1-2-3-7-10-16(15)11-13(14)12-8-5-4-6-9-12/h4-6,8-9,13H,2-3,7,10-11,14H2,1H3
InChIKeyVJZSWZDSXOQOQF-UHFFFAOYSA-N
MW239.38 g/mol
LogP2.63
Rot. Bonds7

About 2-pentylsulfinyl-1-phenylethanamine

2-pentylsulfinyl-1-phenylethanamine (PubChem CID 107758816) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 2-pentylsulfinyl-1-phenylethanamine.

Molecular Properties

Compound Name2-pentylsulfinyl-1-phenylethanamine
PubChem CID107758816
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name2-pentylsulfinyl-1-phenylethanamine
SMILESCCCCCS(=O)CC(N)c1ccccc1
InChIInChI=1S/C13H21NOS/c1-2-3-7-10-16(15)11-13(14)12-8-5-4-6-9-12/h4-6,8-9,13H,2-3,7,10-11,14H2,1H3
InChIKeyVJZSWZDSXOQOQF-UHFFFAOYSA-N
XLogP2.63
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-pentylsulfinyl-1-phenylethanamine with MolForge

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

Launch Full Analysis

Related Compounds

1-phenyl-2-propylsulfinylethanamine
CID 64653199
2-pentylsulfinyl-1-(4-propylphenyl)ethanamine
CID 107758972
1-phenyldecan-1-amine
CID 43175860
1-phenylhexan-1-amine;hydrochloride
CID 3033249
2-tert-butylsulfinyl-1-phenylethanamine
CID 64651527
1-phenylheptadecan-1-amine;hydrobromide
CID 20538047
chloromethane;1-phenyltridecan-1-amine
CID 175245788
2-amino-3-pentylsulfinylpropanoic acid
CID 103846087
2-pentoxy-1-phenylethanamine
CID 43275081
[(R)-[(S)-hexylsulfinyl]methylsulfinyl]benzene
CID 23251622
N-ethyl-3-methyl-2-pentylsulfinyl-1-phenylbutan-1-amine
CID 107758792
1-naphthalen-1-yl-2-propylsulfinylethanamine
CID 64653401

Frequently Asked Questions

What is the IUPAC name of 2-pentylsulfinyl-1-phenylethanamine?
The IUPAC name of 2-pentylsulfinyl-1-phenylethanamine (CID 107758816) is 2-pentylsulfinyl-1-phenylethanamine.
What is the SMILES notation for 2-pentylsulfinyl-1-phenylethanamine?
The canonical SMILES for 2-pentylsulfinyl-1-phenylethanamine is CCCCCS(=O)CC(N)c1ccccc1.
What is the InChIKey of 2-pentylsulfinyl-1-phenylethanamine?
The InChIKey is VJZSWZDSXOQOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-2-3-7-10-16(15)11-13(14)12-8-5-4-6-9-12/h4-6,8-9,13H,2-3,7,10-11,14H2,1H3.
What are the key properties of 2-pentylsulfinyl-1-phenylethanamine?
2-pentylsulfinyl-1-phenylethanamine has a molecular weight of 239.38 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentylsulfinyl-1-phenylethanamine is sourced from PubChem (CID 107758816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).