5-ethylsulfanyl-2-[(2-fluorophenyl)methyl]pentan-1-amine

C14H22FNS — CID 113474146

IUPAC5-ethylsulfanyl-2-[(2-fluorophenyl)methyl]pentan-1-amine
SMILESCCSCCCC(CN)Cc1ccccc1F
InChIInChI=1S/C14H22FNS/c1-2-17-9-5-6-12(11-16)10-13-7-3-4-8-14(13)15/h3-4,7-8,12H,2,5-6,9-11,16H2,1H3
InChIKeyVBKDZFYQGUPFFD-UHFFFAOYSA-N
MW255.40 g/mol
LogP3.48
Rot. Bonds8

About 5-ethylsulfanyl-2-[(2-fluorophenyl)methyl]pentan-1-amine

5-ethylsulfanyl-2-[(2-fluorophenyl)methyl]pentan-1-amine (PubChem CID 113474146) has the molecular formula C14H22FNS and a molecular weight of 255.40 g/mol. Its IUPAC name is 5-ethylsulfanyl-2-[(2-fluorophenyl)methyl]pentan-1-amine.

Molecular Properties

Compound Name5-ethylsulfanyl-2-[(2-fluorophenyl)methyl]pentan-1-amine
PubChem CID113474146
Molecular FormulaC14H22FNS
Molecular Weight255.40 g/mol
Exact Mass255.15
IUPAC Name5-ethylsulfanyl-2-[(2-fluorophenyl)methyl]pentan-1-amine
SMILESCCSCCCC(CN)Cc1ccccc1F
InChIInChI=1S/C14H22FNS/c1-2-17-9-5-6-12(11-16)10-13-7-3-4-8-14(13)15/h3-4,7-8,12H,2,5-6,9-11,16H2,1H3
InChIKeyVBKDZFYQGUPFFD-UHFFFAOYSA-N
XLogP3.48
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 53.48
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 5-ethylsulfanyl-2-[(2-fluorophenyl)methyl]pentan-1-amine?
The IUPAC name of 5-ethylsulfanyl-2-[(2-fluorophenyl)methyl]pentan-1-amine (CID 113474146) is 5-ethylsulfanyl-2-[(2-fluorophenyl)methyl]pentan-1-amine.
What is the SMILES notation for 5-ethylsulfanyl-2-[(2-fluorophenyl)methyl]pentan-1-amine?
The canonical SMILES for 5-ethylsulfanyl-2-[(2-fluorophenyl)methyl]pentan-1-amine is CCSCCCC(CN)Cc1ccccc1F.
What is the InChIKey of 5-ethylsulfanyl-2-[(2-fluorophenyl)methyl]pentan-1-amine?
The InChIKey is VBKDZFYQGUPFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNS/c1-2-17-9-5-6-12(11-16)10-13-7-3-4-8-14(13)15/h3-4,7-8,12H,2,5-6,9-11,16H2,1H3.
What are the key properties of 5-ethylsulfanyl-2-[(2-fluorophenyl)methyl]pentan-1-amine?
5-ethylsulfanyl-2-[(2-fluorophenyl)methyl]pentan-1-amine has a molecular weight of 255.40 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfanyl-2-[(2-fluorophenyl)methyl]pentan-1-amine is sourced from PubChem (CID 113474146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).