(2S,5S)-2-amino-5-[[[(2S)-1-amino-2-fluoro-3-sulfanylpropan-2-yl]amino]methyl]-2,5-difluorohexane-1,6-dithiol

C10H22F3N3S3 — CID 158011103

IUPAC(2S,5S)-2-amino-5-[[[(2S)-1-amino-2-fluoro-3-sulfanylpropan-2-yl]amino]methyl]-2,5-difluorohexane-1,6-dithiol
SMILESNC[C@](F)(CS)NC[C@](F)(CS)CC[C@](N)(F)CS
InChIInChI=1S/C10H22F3N3S3/c11-8(5-17,1-2-9(12,15)6-18)4-16-10(13,3-14)7-19/h16-19H,1-7,14-15H2/t8-,9+,10+/m0/s1
InChIKeyYNTKZLFEVVWPHO-IVZWLZJFSA-N
MW337.50 g/mol
LogP1.10
Rot. Bonds10

About (2S,5S)-2-amino-5-[[[(2S)-1-amino-2-fluoro-3-sulfanylpropan-2-yl]amino]methyl]-2,5-difluorohexane-1,6-dithiol

(2S,5S)-2-amino-5-[[[(2S)-1-amino-2-fluoro-3-sulfanylpropan-2-yl]amino]methyl]-2,5-difluorohexane-1,6-dithiol (PubChem CID 158011103) has the molecular formula C10H22F3N3S3 and a molecular weight of 337.50 g/mol. Its IUPAC name is (2S,5S)-2-amino-5-[[[(2S)-1-amino-2-fluoro-3-sulfanylpropan-2-yl]amino]methyl]-2,5-difluorohexane-1,6-dithiol.

Molecular Properties

Compound Name(2S,5S)-2-amino-5-[[[(2S)-1-amino-2-fluoro-3-sulfanylpropan-2-yl]amino]methyl]-2,5-difluorohexane-1,6-dithiol
PubChem CID158011103
Molecular FormulaC10H22F3N3S3
Molecular Weight337.50 g/mol
Exact Mass337.09
IUPAC Name(2S,5S)-2-amino-5-[[[(2S)-1-amino-2-fluoro-3-sulfanylpropan-2-yl]amino]methyl]-2,5-difluorohexane-1,6-dithiol
SMILESNC[C@](F)(CS)NC[C@](F)(CS)CC[C@](N)(F)CS
InChIInChI=1S/C10H22F3N3S3/c11-8(5-17,1-2-9(12,15)6-18)4-16-10(13,3-14)7-19/h16-19H,1-7,14-15H2/t8-,9+,10+/m0/s1
InChIKeyYNTKZLFEVVWPHO-IVZWLZJFSA-N
XLogP1.10
TPSA64.07 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.50
LogP ≤ 51.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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,5S)-2-amino-5-[[[(2S)-1-amino-2-fluoro-3-sulfanylpropan-2-yl]amino]methyl]-2,5-difluorohexane-1,6-dithiol?
The IUPAC name of (2S,5S)-2-amino-5-[[[(2S)-1-amino-2-fluoro-3-sulfanylpropan-2-yl]amino]methyl]-2,5-difluorohexane-1,6-dithiol (CID 158011103) is (2S,5S)-2-amino-5-[[[(2S)-1-amino-2-fluoro-3-sulfanylpropan-2-yl]amino]methyl]-2,5-difluorohexane-1,6-dithiol.
What is the SMILES notation for (2S,5S)-2-amino-5-[[[(2S)-1-amino-2-fluoro-3-sulfanylpropan-2-yl]amino]methyl]-2,5-difluorohexane-1,6-dithiol?
The canonical SMILES for (2S,5S)-2-amino-5-[[[(2S)-1-amino-2-fluoro-3-sulfanylpropan-2-yl]amino]methyl]-2,5-difluorohexane-1,6-dithiol is NC[C@](F)(CS)NC[C@](F)(CS)CC[C@](N)(F)CS.
What is the InChIKey of (2S,5S)-2-amino-5-[[[(2S)-1-amino-2-fluoro-3-sulfanylpropan-2-yl]amino]methyl]-2,5-difluorohexane-1,6-dithiol?
The InChIKey is YNTKZLFEVVWPHO-IVZWLZJFSA-N. The full InChI is InChI=1S/C10H22F3N3S3/c11-8(5-17,1-2-9(12,15)6-18)4-16-10(13,3-14)7-19/h16-19H,1-7,14-15H2/t8-,9+,10+/m0/s1.
What are the key properties of (2S,5S)-2-amino-5-[[[(2S)-1-amino-2-fluoro-3-sulfanylpropan-2-yl]amino]methyl]-2,5-difluorohexane-1,6-dithiol?
(2S,5S)-2-amino-5-[[[(2S)-1-amino-2-fluoro-3-sulfanylpropan-2-yl]amino]methyl]-2,5-difluorohexane-1,6-dithiol has a molecular weight of 337.50 g/mol, XLogP of 1.10, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-amino-5-[[[(2S)-1-amino-2-fluoro-3-sulfanylpropan-2-yl]amino]methyl]-2,5-difluorohexane-1,6-dithiol is sourced from PubChem (CID 158011103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).