sulfane;(3S)-2,2,3-trideuterio-3-naphthalen-1-yloxy-N-(trideuteriomethyl)-3-(3,4,5-trideuteriothiophen-2-yl)propan-1-amine;(1S)-1,2,2-trideuterio-3-(trideuteriomethylamino)-1-(3,4,5-trideuteriothiophen-2-yl)propan-1-ol

C26H36N2O2S4 — CID 160776278

IUPACsulfane;(3S)-2,2,3-trideuterio-3-naphthalen-1-yloxy-N-(trideuteriomethyl)-3-(3,4,5-trideuteriothiophen-2-yl)propan-1-amine;(1S)-1,2,2-trideuterio-3-(trideuteriomethylamino)-1-(3,4,5-trideuteriothiophen-2-yl)propan-1-ol
SMILESS.S.[2H]c1sc([C@@]([2H])(O)C([2H])([2H])CNC([2H])([2H])[2H])c([2H])c1[2H].[2H]c1sc([C@@]([2H])(Oc2cccc3ccccc23)C([2H])([2H])CNC([2H])([2H])[2H])c([2H])c1[2H]
InChIInChI=1S/C18H19NOS.C8H13NOS.2H2S/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16;1-9-5-4-7(10)8-3-2-6-11-8;;/h2-10,13,17,19H,11-12H2,1H3;2-3,6-7,9-10H,4-5H2,1H3;2*1H2/t17-;7-;;/m00../s1/i1D3,5D,10D,11D2,13D,17D;1D3,2D,3D,4D2,6D,7D;;
InChIKeyRZZIBVFDNRXWQT-XPMQKDHRSA-N
MW554.96 g/mol
LogP6.25
Rot. Bonds12

About sulfane;(3S)-2,2,3-trideuterio-3-naphthalen-1-yloxy-N-(trideuteriomethyl)-3-(3,4,5-trideuteriothiophen-2-yl)propan-1-amine;(1S)-1,2,2-trideuterio-3-(trideuteriomethylamino)-1-(3,4,5-trideuteriothiophen-2-yl)propan-1-ol

sulfane;(3S)-2,2,3-trideuterio-3-naphthalen-1-yloxy-N-(trideuteriomethyl)-3-(3,4,5-trideuteriothiophen-2-yl)propan-1-amine;(1S)-1,2,2-trideuterio-3-(trideuteriomethylamino)-1-(3,4,5-trideuteriothiophen-2-yl)propan-1-ol (PubChem CID 160776278) has the molecular formula C26H36N2O2S4 and a molecular weight of 554.96 g/mol. Its IUPAC name is sulfane;(3S)-2,2,3-trideuterio-3-naphthalen-1-yloxy-N-(trideuteriomethyl)-3-(3,4,5-trideuteriothiophen-2-yl)propan-1-amine;(1S)-1,2,2-trideuterio-3-(trideuteriomethylamino)-1-(3,4,5-trideuteriothiophen-2-yl)propan-1-ol.

Molecular Properties

Compound Namesulfane;(3S)-2,2,3-trideuterio-3-naphthalen-1-yloxy-N-(trideuteriomethyl)-3-(3,4,5-trideuteriothiophen-2-yl)propan-1-amine;(1S)-1,2,2-trideuterio-3-(trideuteriomethylamino)-1-(3,4,5-trideuteriothiophen-2-yl)propan-1-ol
PubChem CID160776278
Molecular FormulaC26H36N2O2S4
Molecular Weight554.96 g/mol
Exact Mass554.28
IUPAC Namesulfane;(3S)-2,2,3-trideuterio-3-naphthalen-1-yloxy-N-(trideuteriomethyl)-3-(3,4,5-trideuteriothiophen-2-yl)propan-1-amine;(1S)-1,2,2-trideuterio-3-(trideuteriomethylamino)-1-(3,4,5-trideuteriothiophen-2-yl)propan-1-ol
SMILESS.S.[2H]c1sc([C@@]([2H])(O)C([2H])([2H])CNC([2H])([2H])[2H])c([2H])c1[2H].[2H]c1sc([C@@]([2H])(Oc2cccc3ccccc23)C([2H])([2H])CNC([2H])([2H])[2H])c([2H])c1[2H]
InChIInChI=1S/C18H19NOS.C8H13NOS.2H2S/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16;1-9-5-4-7(10)8-3-2-6-11-8;;/h2-10,13,17,19H,11-12H2,1H3;2-3,6-7,9-10H,4-5H2,1H3;2*1H2/t17-;7-;;/m00../s1/i1D3,5D,10D,11D2,13D,17D;1D3,2D,3D,4D2,6D,7D;;
InChIKeyRZZIBVFDNRXWQT-XPMQKDHRSA-N
XLogP6.25
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.96
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze sulfane;(3S)-2,2,3-trideuterio-3-naphthalen-1-yloxy-N-(trideuteriomethyl)-3-(3,4,5-trideuteriothiophen-2-yl)propan-1-amine;(1S)-1,2,2-trideuterio-3-(trideuteriomethylamino)-1-(3,4,5-trideuteriothiophen-2-yl)propan-1-ol with MolForge

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Related Compounds

1,1,2,2,3-pentadeuterio-3-naphthalen-1-yloxy-N-(trideuteriomethyl)-3-(3,4,5-trideuteriothiophen-2-yl)propan-1-amine
CID 58297812
1,1,2,2-tetradeuterio-3-naphthalen-1-yloxy-N-(trideuteriomethyl)-3-(3,4,5-trideuteriothiophen-2-yl)propan-1-amine
CID 58297888
1,1-dideuterio-3-naphthalen-1-yloxy-N-(trideuteriomethyl)-3-(3,4,5-trideuteriothiophen-2-yl)propan-1-amine
CID 58297881
3-deuterio-3-naphthalen-1-yloxy-N-(trideuteriomethyl)-3-(3,4,5-trideuteriothiophen-2-yl)propan-1-amine;3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)oxy-3-thiophen-2-yl-N-(trideuteriomethyl)propan-1-amine;3-naphthalen-1-yloxy-3-thiophen-2-yl-N-(trideuteriomethyl)propan-1-amine;1,1,2,2,3-pentadeuterio-3-naphthalen-1-yloxy-N-(trideuteriomethyl)-3-(3,4,5-trideuteriothiophen-2-yl)propan-1-amine;1,1,2,2-tetradeuterio-3-naphthalen-1-yloxy-3-thiophen-2-yl-N-(trideuteriomethyl)propan-1-amine
CID 157399332
(3S)-3-naphthalen-1-yloxy-3-thiophen-2-yl-N-(trideuteriomethyl)propan-1-amine;hydrochloride
CID 57383548
2,2,3-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]-N-(trideuteriomethyl)propan-1-amine
CID 58297936
methylamino(naphthalen-1-yloxy)methanol
CID 173197602
(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;oxalic acid
CID 11639633
3-deuterio-3-(2-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)propan-1-amine;1,1-dideuterio-3-(2-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)propan-1-amine;1,1,2,2,3-pentadeuterio-3-(2-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)propan-1-amine;1,1,2,2-tetradeuterio-3-(2-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)propan-1-amine;1,1,3-trideuterio-3-(2-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)propan-1-amine;2,2,3-trideuterio-3-(2-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)propan-1-amine
CID 161290411
2-naphthalen-1-yloxypropan-1-ol
CID 13259427
acetic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
CID 67283492
naphthalen-1-yl(naphthalen-1-yloxy)methanol
CID 68578221

Frequently Asked Questions

What is the IUPAC name of sulfane;(3S)-2,2,3-trideuterio-3-naphthalen-1-yloxy-N-(trideuteriomethyl)-3-(3,4,5-trideuteriothiophen-2-yl)propan-1-amine;(1S)-1,2,2-trideuterio-3-(trideuteriomethylamino)-1-(3,4,5-trideuteriothiophen-2-yl)propan-1-ol?
The IUPAC name of sulfane;(3S)-2,2,3-trideuterio-3-naphthalen-1-yloxy-N-(trideuteriomethyl)-3-(3,4,5-trideuteriothiophen-2-yl)propan-1-amine;(1S)-1,2,2-trideuterio-3-(trideuteriomethylamino)-1-(3,4,5-trideuteriothiophen-2-yl)propan-1-ol (CID 160776278) is sulfane;(3S)-2,2,3-trideuterio-3-naphthalen-1-yloxy-N-(trideuteriomethyl)-3-(3,4,5-trideuteriothiophen-2-yl)propan-1-amine;(1S)-1,2,2-trideuterio-3-(trideuteriomethylamino)-1-(3,4,5-trideuteriothiophen-2-yl)propan-1-ol.
What is the SMILES notation for sulfane;(3S)-2,2,3-trideuterio-3-naphthalen-1-yloxy-N-(trideuteriomethyl)-3-(3,4,5-trideuteriothiophen-2-yl)propan-1-amine;(1S)-1,2,2-trideuterio-3-(trideuteriomethylamino)-1-(3,4,5-trideuteriothiophen-2-yl)propan-1-ol?
The canonical SMILES for sulfane;(3S)-2,2,3-trideuterio-3-naphthalen-1-yloxy-N-(trideuteriomethyl)-3-(3,4,5-trideuteriothiophen-2-yl)propan-1-amine;(1S)-1,2,2-trideuterio-3-(trideuteriomethylamino)-1-(3,4,5-trideuteriothiophen-2-yl)propan-1-ol is S.S.[2H]c1sc([C@@]([2H])(O)C([2H])([2H])CNC([2H])([2H])[2H])c([2H])c1[2H].[2H]c1sc([C@@]([2H])(Oc2cccc3ccccc23)C([2H])([2H])CNC([2H])([2H])[2H])c([2H])c1[2H].
What is the InChIKey of sulfane;(3S)-2,2,3-trideuterio-3-naphthalen-1-yloxy-N-(trideuteriomethyl)-3-(3,4,5-trideuteriothiophen-2-yl)propan-1-amine;(1S)-1,2,2-trideuterio-3-(trideuteriomethylamino)-1-(3,4,5-trideuteriothiophen-2-yl)propan-1-ol?
The InChIKey is RZZIBVFDNRXWQT-XPMQKDHRSA-N. The full InChI is InChI=1S/C18H19NOS.C8H13NOS.2H2S/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16;1-9-5-4-7(10)8-3-2-6-11-8;;/h2-10,13,17,19H,11-12H2,1H3;2-3,6-7,9-10H,4-5H2,1H3;2*1H2/t17-;7-;;/m00../s1/i1D3,5D,10D,11D2,13D,17D;1D3,2D,3D,4D2,6D,7D;;.
What are the key properties of sulfane;(3S)-2,2,3-trideuterio-3-naphthalen-1-yloxy-N-(trideuteriomethyl)-3-(3,4,5-trideuteriothiophen-2-yl)propan-1-amine;(1S)-1,2,2-trideuterio-3-(trideuteriomethylamino)-1-(3,4,5-trideuteriothiophen-2-yl)propan-1-ol?
sulfane;(3S)-2,2,3-trideuterio-3-naphthalen-1-yloxy-N-(trideuteriomethyl)-3-(3,4,5-trideuteriothiophen-2-yl)propan-1-amine;(1S)-1,2,2-trideuterio-3-(trideuteriomethylamino)-1-(3,4,5-trideuteriothiophen-2-yl)propan-1-ol has a molecular weight of 554.96 g/mol, XLogP of 6.25, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sulfane;(3S)-2,2,3-trideuterio-3-naphthalen-1-yloxy-N-(trideuteriomethyl)-3-(3,4,5-trideuteriothiophen-2-yl)propan-1-amine;(1S)-1,2,2-trideuterio-3-(trideuteriomethylamino)-1-(3,4,5-trideuteriothiophen-2-yl)propan-1-ol is sourced from PubChem (CID 160776278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).