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

C15H31F3N2S3 — CID 158011107

IUPAC(2S,5S)-2-(ethylamino)-2,5-difluoro-5-[[[(2S)-2-fluoro-1-sulfanylhexan-2-yl]amino]methyl]hexane-1,6-dithiol
SMILESCCCC[C@](F)(CS)NC[C@](F)(CS)CC[C@](F)(CS)NCC
InChIInChI=1S/C15H31F3N2S3/c1-3-5-6-14(17,11-22)20-9-13(16,10-21)7-8-15(18,12-23)19-4-2/h19-23H,3-12H2,1-2H3/t13-,14+,15+/m0/s1
InChIKeyVJCXPBIIUFGYOE-RRFJBIMHSA-N
MW392.62 g/mol
LogP3.99
Rot. Bonds14

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

(2S,5S)-2-(ethylamino)-2,5-difluoro-5-[[[(2S)-2-fluoro-1-sulfanylhexan-2-yl]amino]methyl]hexane-1,6-dithiol (PubChem CID 158011107) has the molecular formula C15H31F3N2S3 and a molecular weight of 392.62 g/mol. Its IUPAC name is (2S,5S)-2-(ethylamino)-2,5-difluoro-5-[[[(2S)-2-fluoro-1-sulfanylhexan-2-yl]amino]methyl]hexane-1,6-dithiol.

Molecular Properties

Compound Name(2S,5S)-2-(ethylamino)-2,5-difluoro-5-[[[(2S)-2-fluoro-1-sulfanylhexan-2-yl]amino]methyl]hexane-1,6-dithiol
PubChem CID158011107
Molecular FormulaC15H31F3N2S3
Molecular Weight392.62 g/mol
Exact Mass392.16
IUPAC Name(2S,5S)-2-(ethylamino)-2,5-difluoro-5-[[[(2S)-2-fluoro-1-sulfanylhexan-2-yl]amino]methyl]hexane-1,6-dithiol
SMILESCCCC[C@](F)(CS)NC[C@](F)(CS)CC[C@](F)(CS)NCC
InChIInChI=1S/C15H31F3N2S3/c1-3-5-6-14(17,11-22)20-9-13(16,10-21)7-8-15(18,12-23)19-4-2/h19-23H,3-12H2,1-2H3/t13-,14+,15+/m0/s1
InChIKeyVJCXPBIIUFGYOE-RRFJBIMHSA-N
XLogP3.99
TPSA24.06 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.62
LogP ≤ 53.99
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-(ethylamino)-2,5-difluoro-5-[[[(2S)-2-fluoro-1-sulfanylhexan-2-yl]amino]methyl]hexane-1,6-dithiol?
The IUPAC name of (2S,5S)-2-(ethylamino)-2,5-difluoro-5-[[[(2S)-2-fluoro-1-sulfanylhexan-2-yl]amino]methyl]hexane-1,6-dithiol (CID 158011107) is (2S,5S)-2-(ethylamino)-2,5-difluoro-5-[[[(2S)-2-fluoro-1-sulfanylhexan-2-yl]amino]methyl]hexane-1,6-dithiol.
What is the SMILES notation for (2S,5S)-2-(ethylamino)-2,5-difluoro-5-[[[(2S)-2-fluoro-1-sulfanylhexan-2-yl]amino]methyl]hexane-1,6-dithiol?
The canonical SMILES for (2S,5S)-2-(ethylamino)-2,5-difluoro-5-[[[(2S)-2-fluoro-1-sulfanylhexan-2-yl]amino]methyl]hexane-1,6-dithiol is CCCC[C@](F)(CS)NC[C@](F)(CS)CC[C@](F)(CS)NCC.
What is the InChIKey of (2S,5S)-2-(ethylamino)-2,5-difluoro-5-[[[(2S)-2-fluoro-1-sulfanylhexan-2-yl]amino]methyl]hexane-1,6-dithiol?
The InChIKey is VJCXPBIIUFGYOE-RRFJBIMHSA-N. The full InChI is InChI=1S/C15H31F3N2S3/c1-3-5-6-14(17,11-22)20-9-13(16,10-21)7-8-15(18,12-23)19-4-2/h19-23H,3-12H2,1-2H3/t13-,14+,15+/m0/s1.
What are the key properties of (2S,5S)-2-(ethylamino)-2,5-difluoro-5-[[[(2S)-2-fluoro-1-sulfanylhexan-2-yl]amino]methyl]hexane-1,6-dithiol?
(2S,5S)-2-(ethylamino)-2,5-difluoro-5-[[[(2S)-2-fluoro-1-sulfanylhexan-2-yl]amino]methyl]hexane-1,6-dithiol has a molecular weight of 392.62 g/mol, XLogP of 3.99, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-(ethylamino)-2,5-difluoro-5-[[[(2S)-2-fluoro-1-sulfanylhexan-2-yl]amino]methyl]hexane-1,6-dithiol is sourced from PubChem (CID 158011107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).