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

C9H21F2N3S2 — CID 134314013

IUPAC(2S)-2-[[2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol
SMILESCCNC(F)(CS)CN[C@@](F)(CS)CNC
InChIInChI=1S/C9H21F2N3S2/c1-3-13-9(11,7-16)5-14-8(10,6-15)4-12-2/h12-16H,3-7H2,1-2H3/t8-,9?/m1/s1
InChIKeyYUOXGYMYEQKTGF-VEDVMXKPSA-N
MW273.42 g/mol
LogP0.60
Rot. Bonds9

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

(2S)-2-[[2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol (PubChem CID 134314013) has the molecular formula C9H21F2N3S2 and a molecular weight of 273.42 g/mol. Its IUPAC name is (2S)-2-[[2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol.

Molecular Properties

Compound Name(2S)-2-[[2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol
PubChem CID134314013
Molecular FormulaC9H21F2N3S2
Molecular Weight273.42 g/mol
Exact Mass273.11
IUPAC Name(2S)-2-[[2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol
SMILESCCNC(F)(CS)CN[C@@](F)(CS)CNC
InChIInChI=1S/C9H21F2N3S2/c1-3-13-9(11,7-16)5-14-8(10,6-15)4-12-2/h12-16H,3-7H2,1-2H3/t8-,9?/m1/s1
InChIKeyYUOXGYMYEQKTGF-VEDVMXKPSA-N
XLogP0.60
TPSA36.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 50.60
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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Related Compounds

2-[2-[1-(Sulfanylmethyl)propylamino]ethylamino]butane-1-thiol
CID 16727462
2,2,9,9-Tetramethyl-4,7-diaza-1,10-decanedithiol
CID 22491787
(2S)-2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol
CID 134313980
3-Amino-2-[(2-amino-2-fluoro-3-sulfanylpropyl)amino]-2-fluoropropane-1-thiol
CID 134313982
2-[[(2S)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol
CID 134313983
3-(ethylamino)-2-[[(2S)-2-(ethylamino)-2-fluoropropyl]amino]-2-fluoropropane-1-thiol
CID 134313990
(2S)-3-amino-2-[(2-amino-2-fluoro-3-sulfanylpropyl)amino]-2-fluoropropane-1-thiol
CID 134314004
(2R)-2-fluoro-2-(methylamino)-3-[[(2S)-1-(methylamino)-3-sulfanylpropan-2-yl]amino]propane-1-thiol
CID 134314007
(2S)-3-(ethylamino)-2-[[2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol
CID 134314012
3-(Ethylamino)-2-fluoro-2-[[2-fluoro-2-[3-[[2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propylamino]-3-sulfanylpropyl]amino]propane-1-thiol
CID 134314015
(2S)-3-amino-2-[[(2S)-2-amino-2-fluoropropyl]amino]propane-1-thiol
CID 134314016
(2S)-2-[[(2S)-2-(ethylamino)-2-fluoropropyl]amino]-3-(methylamino)propane-1-thiol
CID 134314020

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol?
The IUPAC name of (2S)-2-[[2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol (CID 134314013) is (2S)-2-[[2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol.
What is the SMILES notation for (2S)-2-[[2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol?
The canonical SMILES for (2S)-2-[[2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol is CCNC(F)(CS)CN[C@@](F)(CS)CNC.
What is the InChIKey of (2S)-2-[[2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol?
The InChIKey is YUOXGYMYEQKTGF-VEDVMXKPSA-N. The full InChI is InChI=1S/C9H21F2N3S2/c1-3-13-9(11,7-16)5-14-8(10,6-15)4-12-2/h12-16H,3-7H2,1-2H3/t8-,9?/m1/s1.
What are the key properties of (2S)-2-[[2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol?
(2S)-2-[[2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol has a molecular weight of 273.42 g/mol, XLogP of 0.60, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol is sourced from PubChem (CID 134314013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).