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

C11H25F3N4S3 — CID 134314025

IUPAC(2S)-2-fluoro-2-[[(2S)-2-fluoro-2-[[(2S)-2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol
SMILESCNC[C@](F)(CS)NC[C@](F)(CS)NC[C@](F)(CS)NC
InChIInChI=1S/C11H25F3N4S3/c1-15-3-10(13,7-20)18-5-11(14,8-21)17-4-9(12,6-19)16-2/h15-21H,3-8H2,1-2H3/t9-,10-,11-/m1/s1
InChIKeyUSJVIWWTWXDDEA-GMTAPVOTSA-N
MW366.54 g/mol
LogP0.39
Rot. Bonds12

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

(2S)-2-fluoro-2-[[(2S)-2-fluoro-2-[[(2S)-2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol (PubChem CID 134314025) has the molecular formula C11H25F3N4S3 and a molecular weight of 366.54 g/mol. Its IUPAC name is (2S)-2-fluoro-2-[[(2S)-2-fluoro-2-[[(2S)-2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol.

Molecular Properties

Compound Name(2S)-2-fluoro-2-[[(2S)-2-fluoro-2-[[(2S)-2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol
PubChem CID134314025
Molecular FormulaC11H25F3N4S3
Molecular Weight366.54 g/mol
Exact Mass366.12
IUPAC Name(2S)-2-fluoro-2-[[(2S)-2-fluoro-2-[[(2S)-2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol
SMILESCNC[C@](F)(CS)NC[C@](F)(CS)NC[C@](F)(CS)NC
InChIInChI=1S/C11H25F3N4S3/c1-15-3-10(13,7-20)18-5-11(14,8-21)17-4-9(12,6-19)16-2/h15-21H,3-8H2,1-2H3/t9-,10-,11-/m1/s1
InChIKeyUSJVIWWTWXDDEA-GMTAPVOTSA-N
XLogP0.39
TPSA48.12 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 50.39
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-fluoro-2-[[(2S)-2-fluoro-2-[[(2S)-2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol?
The IUPAC name of (2S)-2-fluoro-2-[[(2S)-2-fluoro-2-[[(2S)-2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol (CID 134314025) is (2S)-2-fluoro-2-[[(2S)-2-fluoro-2-[[(2S)-2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol.
What is the SMILES notation for (2S)-2-fluoro-2-[[(2S)-2-fluoro-2-[[(2S)-2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol?
The canonical SMILES for (2S)-2-fluoro-2-[[(2S)-2-fluoro-2-[[(2S)-2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol is CNC[C@](F)(CS)NC[C@](F)(CS)NC[C@](F)(CS)NC.
What is the InChIKey of (2S)-2-fluoro-2-[[(2S)-2-fluoro-2-[[(2S)-2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol?
The InChIKey is USJVIWWTWXDDEA-GMTAPVOTSA-N. The full InChI is InChI=1S/C11H25F3N4S3/c1-15-3-10(13,7-20)18-5-11(14,8-21)17-4-9(12,6-19)16-2/h15-21H,3-8H2,1-2H3/t9-,10-,11-/m1/s1.
What are the key properties of (2S)-2-fluoro-2-[[(2S)-2-fluoro-2-[[(2S)-2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol?
(2S)-2-fluoro-2-[[(2S)-2-fluoro-2-[[(2S)-2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol has a molecular weight of 366.54 g/mol, XLogP of 0.39, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-fluoro-2-[[(2S)-2-fluoro-2-[[(2S)-2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol is sourced from PubChem (CID 134314025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).