2-fluoro-2-[[(2R)-2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol

C8H19F2N3S2 — CID 139292298

IUPAC2-fluoro-2-[[(2R)-2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol
SMILESCNCC(F)(CS)NC[C@@](F)(CS)NC
InChIInChI=1S/C8H19F2N3S2/c1-11-3-8(10,6-15)13-4-7(9,5-14)12-2/h11-15H,3-6H2,1-2H3/t7-,8?/m0/s1
InChIKeyAAQJQBJQAHVVHI-JAMMHHFISA-N
MW259.39 g/mol
LogP0.21
Rot. Bonds8

About 2-fluoro-2-[[(2R)-2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol

2-fluoro-2-[[(2R)-2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol (PubChem CID 139292298) has the molecular formula C8H19F2N3S2 and a molecular weight of 259.39 g/mol. Its IUPAC name is 2-fluoro-2-[[(2R)-2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol.

Molecular Properties

Compound Name2-fluoro-2-[[(2R)-2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol
PubChem CID139292298
Molecular FormulaC8H19F2N3S2
Molecular Weight259.39 g/mol
Exact Mass259.10
IUPAC Name2-fluoro-2-[[(2R)-2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol
SMILESCNCC(F)(CS)NC[C@@](F)(CS)NC
InChIInChI=1S/C8H19F2N3S2/c1-11-3-8(10,6-15)13-4-7(9,5-14)12-2/h11-15H,3-6H2,1-2H3/t7-,8?/m0/s1
InChIKeyAAQJQBJQAHVVHI-JAMMHHFISA-N
XLogP0.21
TPSA36.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 50.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-[[(2R)-2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol?
The IUPAC name of 2-fluoro-2-[[(2R)-2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol (CID 139292298) is 2-fluoro-2-[[(2R)-2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol.
What is the SMILES notation for 2-fluoro-2-[[(2R)-2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol?
The canonical SMILES for 2-fluoro-2-[[(2R)-2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol is CNCC(F)(CS)NC[C@@](F)(CS)NC.
What is the InChIKey of 2-fluoro-2-[[(2R)-2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol?
The InChIKey is AAQJQBJQAHVVHI-JAMMHHFISA-N. The full InChI is InChI=1S/C8H19F2N3S2/c1-11-3-8(10,6-15)13-4-7(9,5-14)12-2/h11-15H,3-6H2,1-2H3/t7-,8?/m0/s1.
What are the key properties of 2-fluoro-2-[[(2R)-2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol?
2-fluoro-2-[[(2R)-2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol has a molecular weight of 259.39 g/mol, XLogP of 0.21, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-[[(2R)-2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol is sourced from PubChem (CID 139292298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).