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

C10H22F2N2S2 — CID 157263069

IUPAC(2S,5R)-2-(ethylamino)-2,5-difluoro-5-(methylaminomethyl)hexane-1,6-dithiol
SMILESCCN[C@@](F)(CS)CC[C@](F)(CS)CNC
InChIInChI=1S/C10H22F2N2S2/c1-3-14-10(12,8-16)5-4-9(11,7-15)6-13-2/h13-16H,3-8H2,1-2H3/t9-,10-/m1/s1
InChIKeyRYDLJWJTWHDQQX-NXEZZACHSA-N
MW272.43 g/mol
LogP1.83
Rot. Bonds9

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

(2S,5R)-2-(ethylamino)-2,5-difluoro-5-(methylaminomethyl)hexane-1,6-dithiol (PubChem CID 157263069) has the molecular formula C10H22F2N2S2 and a molecular weight of 272.43 g/mol. Its IUPAC name is (2S,5R)-2-(ethylamino)-2,5-difluoro-5-(methylaminomethyl)hexane-1,6-dithiol.

Molecular Properties

Compound Name(2S,5R)-2-(ethylamino)-2,5-difluoro-5-(methylaminomethyl)hexane-1,6-dithiol
PubChem CID157263069
Molecular FormulaC10H22F2N2S2
Molecular Weight272.43 g/mol
Exact Mass272.12
IUPAC Name(2S,5R)-2-(ethylamino)-2,5-difluoro-5-(methylaminomethyl)hexane-1,6-dithiol
SMILESCCN[C@@](F)(CS)CC[C@](F)(CS)CNC
InChIInChI=1S/C10H22F2N2S2/c1-3-14-10(12,8-16)5-4-9(11,7-15)6-13-2/h13-16H,3-8H2,1-2H3/t9-,10-/m1/s1
InChIKeyRYDLJWJTWHDQQX-NXEZZACHSA-N
XLogP1.83
TPSA24.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 51.83
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

(3S)-3-amino-5-methyl-1-(3-methylbutylamino)hexane-2-thiol
CID 57319198
(3R)-3-amino-5-methyl-1-(3-methylbutylamino)hexane-2-thiol
CID 54068911
2-[(1,3-Difluoropropan-2-ylamino)methyl]pentane-1-thiol
CID 176676719
(2R,5S)-2,5-difluoro-2-(methylamino)-5-(methylaminomethyl)hexane-1,6-dithiol
CID 157263059
(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)-2,5-difluoro-2-(methylamino)-5-(methylaminomethyl)hexane-1,6-dithiol
CID 157263068
(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 (2S,5R)-2-(ethylamino)-2,5-difluoro-5-(methylaminomethyl)hexane-1,6-dithiol?
The IUPAC name of (2S,5R)-2-(ethylamino)-2,5-difluoro-5-(methylaminomethyl)hexane-1,6-dithiol (CID 157263069) is (2S,5R)-2-(ethylamino)-2,5-difluoro-5-(methylaminomethyl)hexane-1,6-dithiol.
What is the SMILES notation for (2S,5R)-2-(ethylamino)-2,5-difluoro-5-(methylaminomethyl)hexane-1,6-dithiol?
The canonical SMILES for (2S,5R)-2-(ethylamino)-2,5-difluoro-5-(methylaminomethyl)hexane-1,6-dithiol is CCN[C@@](F)(CS)CC[C@](F)(CS)CNC.
What is the InChIKey of (2S,5R)-2-(ethylamino)-2,5-difluoro-5-(methylaminomethyl)hexane-1,6-dithiol?
The InChIKey is RYDLJWJTWHDQQX-NXEZZACHSA-N. The full InChI is InChI=1S/C10H22F2N2S2/c1-3-14-10(12,8-16)5-4-9(11,7-15)6-13-2/h13-16H,3-8H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of (2S,5R)-2-(ethylamino)-2,5-difluoro-5-(methylaminomethyl)hexane-1,6-dithiol?
(2S,5R)-2-(ethylamino)-2,5-difluoro-5-(methylaminomethyl)hexane-1,6-dithiol has a molecular weight of 272.43 g/mol, XLogP of 1.83, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-(ethylamino)-2,5-difluoro-5-(methylaminomethyl)hexane-1,6-dithiol is sourced from PubChem (CID 157263069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).