N-[2-(2-fluorophenyl)sulfanylethyl]-1-methoxypropan-2-amine

C12H18FNOS — CID 60688589

IUPACN-[2-(2-fluorophenyl)sulfanylethyl]-1-methoxypropan-2-amine
SMILESCOCC(C)NCCSc1ccccc1F
InChIInChI=1S/C12H18FNOS/c1-10(9-15-2)14-7-8-16-12-6-4-3-5-11(12)13/h3-6,10,14H,7-9H2,1-2H3
InChIKeySIWXQLPIEXSHCX-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.54
Rot. Bonds7

About N-[2-(2-fluorophenyl)sulfanylethyl]-1-methoxypropan-2-amine

N-[2-(2-fluorophenyl)sulfanylethyl]-1-methoxypropan-2-amine (PubChem CID 60688589) has the molecular formula C12H18FNOS and a molecular weight of 243.35 g/mol. Its IUPAC name is N-[2-(2-fluorophenyl)sulfanylethyl]-1-methoxypropan-2-amine.

Molecular Properties

Compound NameN-[2-(2-fluorophenyl)sulfanylethyl]-1-methoxypropan-2-amine
PubChem CID60688589
Molecular FormulaC12H18FNOS
Molecular Weight243.35 g/mol
Exact Mass243.11
IUPAC NameN-[2-(2-fluorophenyl)sulfanylethyl]-1-methoxypropan-2-amine
SMILESCOCC(C)NCCSc1ccccc1F
InChIInChI=1S/C12H18FNOS/c1-10(9-15-2)14-7-8-16-12-6-4-3-5-11(12)13/h3-6,10,14H,7-9H2,1-2H3
InChIKeySIWXQLPIEXSHCX-UHFFFAOYSA-N
XLogP2.54
TPSA21.26 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 ≤ 52.54
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 N-[2-(2-fluorophenyl)sulfanylethyl]-1-methoxypropan-2-amine?
The IUPAC name of N-[2-(2-fluorophenyl)sulfanylethyl]-1-methoxypropan-2-amine (CID 60688589) is N-[2-(2-fluorophenyl)sulfanylethyl]-1-methoxypropan-2-amine.
What is the SMILES notation for N-[2-(2-fluorophenyl)sulfanylethyl]-1-methoxypropan-2-amine?
The canonical SMILES for N-[2-(2-fluorophenyl)sulfanylethyl]-1-methoxypropan-2-amine is COCC(C)NCCSc1ccccc1F.
What is the InChIKey of N-[2-(2-fluorophenyl)sulfanylethyl]-1-methoxypropan-2-amine?
The InChIKey is SIWXQLPIEXSHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNOS/c1-10(9-15-2)14-7-8-16-12-6-4-3-5-11(12)13/h3-6,10,14H,7-9H2,1-2H3.
What are the key properties of N-[2-(2-fluorophenyl)sulfanylethyl]-1-methoxypropan-2-amine?
N-[2-(2-fluorophenyl)sulfanylethyl]-1-methoxypropan-2-amine has a molecular weight of 243.35 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenyl)sulfanylethyl]-1-methoxypropan-2-amine is sourced from PubChem (CID 60688589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).