3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-2-methylpropan-1-amine

C12H18FNS2 — CID 66224742

IUPAC3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-2-methylpropan-1-amine
SMILESCC(CN)CSCCSc1ccccc1F
InChIInChI=1S/C12H18FNS2/c1-10(8-14)9-15-6-7-16-12-5-3-2-4-11(12)13/h2-5,10H,6-9,14H2,1H3
InChIKeyNXMFMVOTELRUCJ-UHFFFAOYSA-N
MW259.41 g/mol
LogP3.25
Rot. Bonds7

About 3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-2-methylpropan-1-amine

3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-2-methylpropan-1-amine (PubChem CID 66224742) has the molecular formula C12H18FNS2 and a molecular weight of 259.41 g/mol. Its IUPAC name is 3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-2-methylpropan-1-amine
PubChem CID66224742
Molecular FormulaC12H18FNS2
Molecular Weight259.41 g/mol
Exact Mass259.09
IUPAC Name3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-2-methylpropan-1-amine
SMILESCC(CN)CSCCSc1ccccc1F
InChIInChI=1S/C12H18FNS2/c1-10(8-14)9-15-6-7-16-12-5-3-2-4-11(12)13/h2-5,10H,6-9,14H2,1H3
InChIKeyNXMFMVOTELRUCJ-UHFFFAOYSA-N
XLogP3.25
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 53.25
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 3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-2-methylpropan-1-amine?
The IUPAC name of 3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-2-methylpropan-1-amine (CID 66224742) is 3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-2-methylpropan-1-amine.
What is the SMILES notation for 3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-2-methylpropan-1-amine?
The canonical SMILES for 3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-2-methylpropan-1-amine is CC(CN)CSCCSc1ccccc1F.
What is the InChIKey of 3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-2-methylpropan-1-amine?
The InChIKey is NXMFMVOTELRUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNS2/c1-10(8-14)9-15-6-7-16-12-5-3-2-4-11(12)13/h2-5,10H,6-9,14H2,1H3.
What are the key properties of 3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-2-methylpropan-1-amine?
3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-2-methylpropan-1-amine has a molecular weight of 259.41 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-2-methylpropan-1-amine is sourced from PubChem (CID 66224742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).