(2R,5S)-2,5-difluoro-2-(methylamino)-5-(methylaminomethyl)hexane-1,6-dithiol

C9H20F2N2S2 — CID 157263059

IUPAC(2R,5S)-2,5-difluoro-2-(methylamino)-5-(methylaminomethyl)hexane-1,6-dithiol
SMILESCNC[C@](F)(CS)CC[C@@](F)(CS)NC
InChIInChI=1S/C9H20F2N2S2/c1-12-5-8(10,6-14)3-4-9(11,7-15)13-2/h12-15H,3-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyPATZPMUWAIFYGK-IUCAKERBSA-N
MW258.40 g/mol
LogP1.44
Rot. Bonds8

About (2R,5S)-2,5-difluoro-2-(methylamino)-5-(methylaminomethyl)hexane-1,6-dithiol

(2R,5S)-2,5-difluoro-2-(methylamino)-5-(methylaminomethyl)hexane-1,6-dithiol (PubChem CID 157263059) has the molecular formula C9H20F2N2S2 and a molecular weight of 258.40 g/mol. Its IUPAC name is (2R,5S)-2,5-difluoro-2-(methylamino)-5-(methylaminomethyl)hexane-1,6-dithiol.

Molecular Properties

Compound Name(2R,5S)-2,5-difluoro-2-(methylamino)-5-(methylaminomethyl)hexane-1,6-dithiol
PubChem CID157263059
Molecular FormulaC9H20F2N2S2
Molecular Weight258.40 g/mol
Exact Mass258.10
IUPAC Name(2R,5S)-2,5-difluoro-2-(methylamino)-5-(methylaminomethyl)hexane-1,6-dithiol
SMILESCNC[C@](F)(CS)CC[C@@](F)(CS)NC
InChIInChI=1S/C9H20F2N2S2/c1-12-5-8(10,6-14)3-4-9(11,7-15)13-2/h12-15H,3-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyPATZPMUWAIFYGK-IUCAKERBSA-N
XLogP1.44
TPSA24.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.40
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[(1,3-Difluoropropan-2-ylamino)methyl]pentane-1-thiol
CID 176676719
(2R,5S)-2-amino-5-(aminomethyl)-2,5-difluorohexane-1,6-dithiol
CID 157263057
(2R,5S)-2-(ethylamino)-2,5-difluoro-5-(methylaminomethyl)hexane-1,6-dithiol
CID 157263060
(2R,5S)-2-(ethylamino)-5-(ethylaminomethyl)-2,5-difluorohexane-1,6-dithiol
CID 157263062
(2S,5R)-2-amino-5-(aminomethyl)-2,5-difluorohexane-1,6-dithiol
CID 157263066
(2S,5R)-2,5-difluoro-2-(methylamino)-5-(methylaminomethyl)hexane-1,6-dithiol
CID 157263068
(2S,5R)-2-(ethylamino)-2,5-difluoro-5-(methylaminomethyl)hexane-1,6-dithiol
CID 157263069
(2S,5R)-2-(ethylamino)-5-(ethylaminomethyl)-2,5-difluorohexane-1,6-dithiol
CID 157263071
(2S,5S)-2-amino-5-[[[(2S)-1-amino-2-fluoro-3-sulfanylpropan-2-yl]amino]methyl]-2,5-difluorohexane-1,6-dithiol
CID 158011103
(2S,5S)-2,5-difluoro-2-[[[(2S)-2-fluoro-1-sulfanylpentan-2-yl]amino]methyl]-5-(methylamino)hexane-1,6-dithiol
CID 158011104
(2S,5S)-2-(ethylamino)-2,5-difluoro-5-[[[(2S)-2-fluoro-1-sulfanylpentan-2-yl]amino]methyl]hexane-1,6-dithiol
CID 158011106
(2S,5S)-2-(ethylamino)-2,5-difluoro-5-[[[(2S)-2-fluoro-1-sulfanylhexan-2-yl]amino]methyl]hexane-1,6-dithiol
CID 158011107

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2,5-difluoro-2-(methylamino)-5-(methylaminomethyl)hexane-1,6-dithiol?
The IUPAC name of (2R,5S)-2,5-difluoro-2-(methylamino)-5-(methylaminomethyl)hexane-1,6-dithiol (CID 157263059) is (2R,5S)-2,5-difluoro-2-(methylamino)-5-(methylaminomethyl)hexane-1,6-dithiol.
What is the SMILES notation for (2R,5S)-2,5-difluoro-2-(methylamino)-5-(methylaminomethyl)hexane-1,6-dithiol?
The canonical SMILES for (2R,5S)-2,5-difluoro-2-(methylamino)-5-(methylaminomethyl)hexane-1,6-dithiol is CNC[C@](F)(CS)CC[C@@](F)(CS)NC.
What is the InChIKey of (2R,5S)-2,5-difluoro-2-(methylamino)-5-(methylaminomethyl)hexane-1,6-dithiol?
The InChIKey is PATZPMUWAIFYGK-IUCAKERBSA-N. The full InChI is InChI=1S/C9H20F2N2S2/c1-12-5-8(10,6-14)3-4-9(11,7-15)13-2/h12-15H,3-7H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of (2R,5S)-2,5-difluoro-2-(methylamino)-5-(methylaminomethyl)hexane-1,6-dithiol?
(2R,5S)-2,5-difluoro-2-(methylamino)-5-(methylaminomethyl)hexane-1,6-dithiol has a molecular weight of 258.40 g/mol, XLogP of 1.44, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2,5-difluoro-2-(methylamino)-5-(methylaminomethyl)hexane-1,6-dithiol is sourced from PubChem (CID 157263059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).