(2R)-2-fluoro-2-(methylamino)-3-[[(2S)-1-(methylamino)-3-sulfanylpropan-2-yl]amino]propane-1-thiol

C8H20FN3S2 — CID 134314007

IUPAC(2R)-2-fluoro-2-(methylamino)-3-[[(2S)-1-(methylamino)-3-sulfanylpropan-2-yl]amino]propane-1-thiol
SMILESCNC[C@@H](CS)NC[C@@](F)(CS)NC
InChIInChI=1S/C8H20FN3S2/c1-10-3-7(4-13)12-5-8(9,6-14)11-2/h7,10-14H,3-6H2,1-2H3/t7-,8-/m0/s1
InChIKeyRJOCOYCRWXBSMN-YUMQZZPRSA-N
MW241.40 g/mol
LogP-0.09
Rot. Bonds8

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

(2R)-2-fluoro-2-(methylamino)-3-[[(2S)-1-(methylamino)-3-sulfanylpropan-2-yl]amino]propane-1-thiol (PubChem CID 134314007) has the molecular formula C8H20FN3S2 and a molecular weight of 241.40 g/mol. Its IUPAC name is (2R)-2-fluoro-2-(methylamino)-3-[[(2S)-1-(methylamino)-3-sulfanylpropan-2-yl]amino]propane-1-thiol.

Molecular Properties

Compound Name(2R)-2-fluoro-2-(methylamino)-3-[[(2S)-1-(methylamino)-3-sulfanylpropan-2-yl]amino]propane-1-thiol
PubChem CID134314007
Molecular FormulaC8H20FN3S2
Molecular Weight241.40 g/mol
Exact Mass241.11
IUPAC Name(2R)-2-fluoro-2-(methylamino)-3-[[(2S)-1-(methylamino)-3-sulfanylpropan-2-yl]amino]propane-1-thiol
SMILESCNC[C@@H](CS)NC[C@@](F)(CS)NC
InChIInChI=1S/C8H20FN3S2/c1-10-3-7(4-13)12-5-8(9,6-14)11-2/h7,10-14H,3-6H2,1-2H3/t7-,8-/m0/s1
InChIKeyRJOCOYCRWXBSMN-YUMQZZPRSA-N
XLogP-0.09
TPSA36.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 5-0.09
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 (2R)-2-fluoro-2-(methylamino)-3-[[(2S)-1-(methylamino)-3-sulfanylpropan-2-yl]amino]propane-1-thiol?
The IUPAC name of (2R)-2-fluoro-2-(methylamino)-3-[[(2S)-1-(methylamino)-3-sulfanylpropan-2-yl]amino]propane-1-thiol (CID 134314007) is (2R)-2-fluoro-2-(methylamino)-3-[[(2S)-1-(methylamino)-3-sulfanylpropan-2-yl]amino]propane-1-thiol.
What is the SMILES notation for (2R)-2-fluoro-2-(methylamino)-3-[[(2S)-1-(methylamino)-3-sulfanylpropan-2-yl]amino]propane-1-thiol?
The canonical SMILES for (2R)-2-fluoro-2-(methylamino)-3-[[(2S)-1-(methylamino)-3-sulfanylpropan-2-yl]amino]propane-1-thiol is CNC[C@@H](CS)NC[C@@](F)(CS)NC.
What is the InChIKey of (2R)-2-fluoro-2-(methylamino)-3-[[(2S)-1-(methylamino)-3-sulfanylpropan-2-yl]amino]propane-1-thiol?
The InChIKey is RJOCOYCRWXBSMN-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H20FN3S2/c1-10-3-7(4-13)12-5-8(9,6-14)11-2/h7,10-14H,3-6H2,1-2H3/t7-,8-/m0/s1.
What are the key properties of (2R)-2-fluoro-2-(methylamino)-3-[[(2S)-1-(methylamino)-3-sulfanylpropan-2-yl]amino]propane-1-thiol?
(2R)-2-fluoro-2-(methylamino)-3-[[(2S)-1-(methylamino)-3-sulfanylpropan-2-yl]amino]propane-1-thiol has a molecular weight of 241.40 g/mol, XLogP of -0.09, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-fluoro-2-(methylamino)-3-[[(2S)-1-(methylamino)-3-sulfanylpropan-2-yl]amino]propane-1-thiol is sourced from PubChem (CID 134314007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).