1-(3-fluorophenyl)sulfanyl-5-methoxypentan-2-amine

C12H18FNOS — CID 114856036

IUPAC1-(3-fluorophenyl)sulfanyl-5-methoxypentan-2-amine
SMILESCOCCCC(N)CSc1cccc(F)c1
InChIInChI=1S/C12H18FNOS/c1-15-7-3-5-11(14)9-16-12-6-2-4-10(13)8-12/h2,4,6,8,11H,3,5,7,9,14H2,1H3
InChIKeyJRCORWSCDGMCAG-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.67
Rot. Bonds7

About 1-(3-fluorophenyl)sulfanyl-5-methoxypentan-2-amine

1-(3-fluorophenyl)sulfanyl-5-methoxypentan-2-amine (PubChem CID 114856036) has the molecular formula C12H18FNOS and a molecular weight of 243.35 g/mol. Its IUPAC name is 1-(3-fluorophenyl)sulfanyl-5-methoxypentan-2-amine.

Molecular Properties

Compound Name1-(3-fluorophenyl)sulfanyl-5-methoxypentan-2-amine
PubChem CID114856036
Molecular FormulaC12H18FNOS
Molecular Weight243.35 g/mol
Exact Mass243.11
IUPAC Name1-(3-fluorophenyl)sulfanyl-5-methoxypentan-2-amine
SMILESCOCCCC(N)CSc1cccc(F)c1
InChIInChI=1S/C12H18FNOS/c1-15-7-3-5-11(14)9-16-12-6-2-4-10(13)8-12/h2,4,6,8,11H,3,5,7,9,14H2,1H3
InChIKeyJRCORWSCDGMCAG-UHFFFAOYSA-N
XLogP2.67
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-(3-fluorophenyl)sulfanyl-5-methoxypentan-2-amine?
The IUPAC name of 1-(3-fluorophenyl)sulfanyl-5-methoxypentan-2-amine (CID 114856036) is 1-(3-fluorophenyl)sulfanyl-5-methoxypentan-2-amine.
What is the SMILES notation for 1-(3-fluorophenyl)sulfanyl-5-methoxypentan-2-amine?
The canonical SMILES for 1-(3-fluorophenyl)sulfanyl-5-methoxypentan-2-amine is COCCCC(N)CSc1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)sulfanyl-5-methoxypentan-2-amine?
The InChIKey is JRCORWSCDGMCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNOS/c1-15-7-3-5-11(14)9-16-12-6-2-4-10(13)8-12/h2,4,6,8,11H,3,5,7,9,14H2,1H3.
What are the key properties of 1-(3-fluorophenyl)sulfanyl-5-methoxypentan-2-amine?
1-(3-fluorophenyl)sulfanyl-5-methoxypentan-2-amine has a molecular weight of 243.35 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)sulfanyl-5-methoxypentan-2-amine is sourced from PubChem (CID 114856036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).