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

C12H27F3N4S3 — CID 134314039

IUPAC(2S)-2-[[(2S)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol
SMILESCCN[C@](F)(CS)CN[C@@](F)(CS)CN[C@@](F)(CS)CNC
InChIInChI=1S/C12H27F3N4S3/c1-3-17-11(14,8-21)5-19-12(15,9-22)6-18-10(13,7-20)4-16-2/h16-22H,3-9H2,1-2H3/t10-,11+,12-/m1/s1
InChIKeyNGMVYXZXHKTUFS-GRYCIOLGSA-N
MW380.57 g/mol
LogP0.78
Rot. Bonds13

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

(2S)-2-[[(2S)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol (PubChem CID 134314039) has the molecular formula C12H27F3N4S3 and a molecular weight of 380.57 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol
PubChem CID134314039
Molecular FormulaC12H27F3N4S3
Molecular Weight380.57 g/mol
Exact Mass380.13
IUPAC Name(2S)-2-[[(2S)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol
SMILESCCN[C@](F)(CS)CN[C@@](F)(CS)CN[C@@](F)(CS)CNC
InChIInChI=1S/C12H27F3N4S3/c1-3-17-11(14,8-21)5-19-12(15,9-22)6-18-10(13,7-20)4-16-2/h16-22H,3-9H2,1-2H3/t10-,11+,12-/m1/s1
InChIKeyNGMVYXZXHKTUFS-GRYCIOLGSA-N
XLogP0.78
TPSA48.12 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 50.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol (CID 134314039) is (2S)-2-[[(2S)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol is CCN[C@](F)(CS)CN[C@@](F)(CS)CN[C@@](F)(CS)CNC.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol?
The InChIKey is NGMVYXZXHKTUFS-GRYCIOLGSA-N. The full InChI is InChI=1S/C12H27F3N4S3/c1-3-17-11(14,8-21)5-19-12(15,9-22)6-18-10(13,7-20)4-16-2/h16-22H,3-9H2,1-2H3/t10-,11+,12-/m1/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol?
(2S)-2-[[(2S)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol has a molecular weight of 380.57 g/mol, XLogP of 0.78, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol is sourced from PubChem (CID 134314039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).