(2S,5R)-2-(ethylamino)-5-(ethylaminomethyl)-2,5-difluorohexane-1,6-dithiol

C11H24F2N2S2 — CID 157263071

IUPAC(2S,5R)-2-(ethylamino)-5-(ethylaminomethyl)-2,5-difluorohexane-1,6-dithiol
SMILESCCNC[C@@](F)(CS)CC[C@](F)(CS)NCC
InChIInChI=1S/C11H24F2N2S2/c1-3-14-7-10(12,8-16)5-6-11(13,9-17)15-4-2/h14-17H,3-9H2,1-2H3/t10-,11-/m1/s1
InChIKeyMGXISUMVWCUKEO-GHMZBOCLSA-N
MW286.46 g/mol
LogP2.22
Rot. Bonds10

About (2S,5R)-2-(ethylamino)-5-(ethylaminomethyl)-2,5-difluorohexane-1,6-dithiol

(2S,5R)-2-(ethylamino)-5-(ethylaminomethyl)-2,5-difluorohexane-1,6-dithiol (PubChem CID 157263071) has the molecular formula C11H24F2N2S2 and a molecular weight of 286.46 g/mol. Its IUPAC name is (2S,5R)-2-(ethylamino)-5-(ethylaminomethyl)-2,5-difluorohexane-1,6-dithiol.

Molecular Properties

Compound Name(2S,5R)-2-(ethylamino)-5-(ethylaminomethyl)-2,5-difluorohexane-1,6-dithiol
PubChem CID157263071
Molecular FormulaC11H24F2N2S2
Molecular Weight286.46 g/mol
Exact Mass286.13
IUPAC Name(2S,5R)-2-(ethylamino)-5-(ethylaminomethyl)-2,5-difluorohexane-1,6-dithiol
SMILESCCNC[C@@](F)(CS)CC[C@](F)(CS)NCC
InChIInChI=1S/C11H24F2N2S2/c1-3-14-7-10(12,8-16)5-6-11(13,9-17)15-4-2/h14-17H,3-9H2,1-2H3/t10-,11-/m1/s1
InChIKeyMGXISUMVWCUKEO-GHMZBOCLSA-N
XLogP2.22
TPSA24.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 52.22
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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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-(ethylamino)-5-(ethylaminomethyl)-2,5-difluorohexane-1,6-dithiol?
The IUPAC name of (2S,5R)-2-(ethylamino)-5-(ethylaminomethyl)-2,5-difluorohexane-1,6-dithiol (CID 157263071) is (2S,5R)-2-(ethylamino)-5-(ethylaminomethyl)-2,5-difluorohexane-1,6-dithiol.
What is the SMILES notation for (2S,5R)-2-(ethylamino)-5-(ethylaminomethyl)-2,5-difluorohexane-1,6-dithiol?
The canonical SMILES for (2S,5R)-2-(ethylamino)-5-(ethylaminomethyl)-2,5-difluorohexane-1,6-dithiol is CCNC[C@@](F)(CS)CC[C@](F)(CS)NCC.
What is the InChIKey of (2S,5R)-2-(ethylamino)-5-(ethylaminomethyl)-2,5-difluorohexane-1,6-dithiol?
The InChIKey is MGXISUMVWCUKEO-GHMZBOCLSA-N. The full InChI is InChI=1S/C11H24F2N2S2/c1-3-14-7-10(12,8-16)5-6-11(13,9-17)15-4-2/h14-17H,3-9H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of (2S,5R)-2-(ethylamino)-5-(ethylaminomethyl)-2,5-difluorohexane-1,6-dithiol?
(2S,5R)-2-(ethylamino)-5-(ethylaminomethyl)-2,5-difluorohexane-1,6-dithiol has a molecular weight of 286.46 g/mol, XLogP of 2.22, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-(ethylamino)-5-(ethylaminomethyl)-2,5-difluorohexane-1,6-dithiol is sourced from PubChem (CID 157263071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).