(2S,5S)-2,5-difluoro-2-[[[(2S)-2-fluoro-1-sulfanylpentan-2-yl]amino]methyl]-5-(methylamino)hexane-1,6-dithiol

C13H27F3N2S3 — CID 158011104

IUPAC(2S,5S)-2,5-difluoro-2-[[[(2S)-2-fluoro-1-sulfanylpentan-2-yl]amino]methyl]-5-(methylamino)hexane-1,6-dithiol
SMILESCCC[C@](F)(CS)NC[C@](F)(CS)CC[C@](F)(CS)NC
InChIInChI=1S/C13H27F3N2S3/c1-3-4-13(16,10-21)18-7-11(14,8-19)5-6-12(15,9-20)17-2/h17-21H,3-10H2,1-2H3/t11-,12+,13+/m0/s1
InChIKeyHZTSSHYPLSGPRS-YNEHKIRRSA-N
MW364.57 g/mol
LogP3.20
Rot. Bonds12

About (2S,5S)-2,5-difluoro-2-[[[(2S)-2-fluoro-1-sulfanylpentan-2-yl]amino]methyl]-5-(methylamino)hexane-1,6-dithiol

(2S,5S)-2,5-difluoro-2-[[[(2S)-2-fluoro-1-sulfanylpentan-2-yl]amino]methyl]-5-(methylamino)hexane-1,6-dithiol (PubChem CID 158011104) has the molecular formula C13H27F3N2S3 and a molecular weight of 364.57 g/mol. Its IUPAC name is (2S,5S)-2,5-difluoro-2-[[[(2S)-2-fluoro-1-sulfanylpentan-2-yl]amino]methyl]-5-(methylamino)hexane-1,6-dithiol.

Molecular Properties

Compound Name(2S,5S)-2,5-difluoro-2-[[[(2S)-2-fluoro-1-sulfanylpentan-2-yl]amino]methyl]-5-(methylamino)hexane-1,6-dithiol
PubChem CID158011104
Molecular FormulaC13H27F3N2S3
Molecular Weight364.57 g/mol
Exact Mass364.13
IUPAC Name(2S,5S)-2,5-difluoro-2-[[[(2S)-2-fluoro-1-sulfanylpentan-2-yl]amino]methyl]-5-(methylamino)hexane-1,6-dithiol
SMILESCCC[C@](F)(CS)NC[C@](F)(CS)CC[C@](F)(CS)NC
InChIInChI=1S/C13H27F3N2S3/c1-3-4-13(16,10-21)18-7-11(14,8-19)5-6-12(15,9-20)17-2/h17-21H,3-10H2,1-2H3/t11-,12+,13+/m0/s1
InChIKeyHZTSSHYPLSGPRS-YNEHKIRRSA-N
XLogP3.20
TPSA24.06 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.57
LogP ≤ 53.20
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 (2S,5S)-2,5-difluoro-2-[[[(2S)-2-fluoro-1-sulfanylpentan-2-yl]amino]methyl]-5-(methylamino)hexane-1,6-dithiol?
The IUPAC name of (2S,5S)-2,5-difluoro-2-[[[(2S)-2-fluoro-1-sulfanylpentan-2-yl]amino]methyl]-5-(methylamino)hexane-1,6-dithiol (CID 158011104) is (2S,5S)-2,5-difluoro-2-[[[(2S)-2-fluoro-1-sulfanylpentan-2-yl]amino]methyl]-5-(methylamino)hexane-1,6-dithiol.
What is the SMILES notation for (2S,5S)-2,5-difluoro-2-[[[(2S)-2-fluoro-1-sulfanylpentan-2-yl]amino]methyl]-5-(methylamino)hexane-1,6-dithiol?
The canonical SMILES for (2S,5S)-2,5-difluoro-2-[[[(2S)-2-fluoro-1-sulfanylpentan-2-yl]amino]methyl]-5-(methylamino)hexane-1,6-dithiol is CCC[C@](F)(CS)NC[C@](F)(CS)CC[C@](F)(CS)NC.
What is the InChIKey of (2S,5S)-2,5-difluoro-2-[[[(2S)-2-fluoro-1-sulfanylpentan-2-yl]amino]methyl]-5-(methylamino)hexane-1,6-dithiol?
The InChIKey is HZTSSHYPLSGPRS-YNEHKIRRSA-N. The full InChI is InChI=1S/C13H27F3N2S3/c1-3-4-13(16,10-21)18-7-11(14,8-19)5-6-12(15,9-20)17-2/h17-21H,3-10H2,1-2H3/t11-,12+,13+/m0/s1.
What are the key properties of (2S,5S)-2,5-difluoro-2-[[[(2S)-2-fluoro-1-sulfanylpentan-2-yl]amino]methyl]-5-(methylamino)hexane-1,6-dithiol?
(2S,5S)-2,5-difluoro-2-[[[(2S)-2-fluoro-1-sulfanylpentan-2-yl]amino]methyl]-5-(methylamino)hexane-1,6-dithiol has a molecular weight of 364.57 g/mol, XLogP of 3.20, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2,5-difluoro-2-[[[(2S)-2-fluoro-1-sulfanylpentan-2-yl]amino]methyl]-5-(methylamino)hexane-1,6-dithiol is sourced from PubChem (CID 158011104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).