(2R)-3-amino-2-[[2-[[(2S)-2-amino-2-fluoropropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol

C9H21F3N4S2 — CID 134314112

About (2R)-3-amino-2-[[2-[[(2S)-2-amino-2-fluoropropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol

(2R)-3-amino-2-[[2-[[(2S)-2-amino-2-fluoropropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol (PubChem CID 134314112) has the molecular formula C9H21F3N4S2 and a molecular weight of 306.42 g/mol. Its IUPAC name is (2R)-3-amino-2-[[2-[[(2S)-2-amino-2-fluoropropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol.

Molecular Properties

• Compound Name: (2R)-3-amino-2-[[2-[[(2S)-2-amino-2-fluoropropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol
• PubChem CID: 134314112
• Molecular Formula: C9H21F3N4S2
• Molecular Weight: 306.42 g/mol
• Exact Mass: 306.12
• IUPAC Name: (2R)-3-amino-2-[[2-[[(2S)-2-amino-2-fluoropropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol
• SMILES: C[C@](N)(F)CNC(F)(CS)CN[C@@](F)(CN)CS
• InChI: InChI=1S/C9H21F3N4S2/c1-7(10,14)3-15-9(12,6-18)4-16-8(11,2-13)5-17/h15-18H,2-6,13-14H2,1H3/t7-,8+,9?/m1/s1
• InChIKey: NAHFJXHJETZXAI-WGTSGOJVSA-N
• XLogP: -0.04
• TPSA: 76.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	306.42
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-3-amino-2-[[2-[[(2S)-2-amino-2-fluoropropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol?

The IUPAC name of (2R)-3-amino-2-[[2-[[(2S)-2-amino-2-fluoropropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol (CID 134314112) is (2R)-3-amino-2-[[2-[[(2S)-2-amino-2-fluoropropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol.

What is the SMILES notation for (2R)-3-amino-2-[[2-[[(2S)-2-amino-2-fluoropropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol?

The canonical SMILES for (2R)-3-amino-2-[[2-[[(2S)-2-amino-2-fluoropropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol is C[C@](N)(F)CNC(F)(CS)CN[C@@](F)(CN)CS.

What is the InChIKey of (2R)-3-amino-2-[[2-[[(2S)-2-amino-2-fluoropropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol?

The InChIKey is NAHFJXHJETZXAI-WGTSGOJVSA-N. The full InChI is InChI=1S/C9H21F3N4S2/c1-7(10,14)3-15-9(12,6-18)4-16-8(11,2-13)5-17/h15-18H,2-6,13-14H2,1H3/t7-,8+,9?/m1/s1.

What are the key properties of (2R)-3-amino-2-[[2-[[(2S)-2-amino-2-fluoropropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol?

(2R)-3-amino-2-[[2-[[(2S)-2-amino-2-fluoropropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol has a molecular weight of 306.42 g/mol, XLogP of -0.04, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-amino-2-[[2-[[(2S)-2-amino-2-fluoropropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol is sourced from PubChem (CID 134314112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).