(2S)-1,1-dideuterio(2,3-13C2)propane-1,2,3-triol;(2R)-1,1-dideuterio(2,3-13C2)propane-1,2,3-triol;methane;sulfane

C7H22O6S — CID 160698889

IUPAC(2S)-1,1-dideuterio(2,3-13C2)propane-1,2,3-triol;(2R)-1,1-dideuterio(2,3-13C2)propane-1,2,3-triol;methane;sulfane
SMILESC.S.[2H]C([2H])(O)[13C@@H](O)[13CH2]O.[2H]C([2H])(O)[13C@H](O)[13CH2]O
InChIInChI=1S/2C3H8O3.CH4.H2S/c2*4-1-3(6)2-5;;/h2*3-6H,1-2H2;1H4;1H2/i2*1D2,2+1,3+1;;/t2*3-;;/m10../s1
InChIKeyRQIVJCOUTFRTEK-HGVAMQJTSA-N
MW242.31 g/mol
LogP-2.59
Rot. Bonds4

About (2S)-1,1-dideuterio(2,3-13C2)propane-1,2,3-triol;(2R)-1,1-dideuterio(2,3-13C2)propane-1,2,3-triol;methane;sulfane

(2S)-1,1-dideuterio(2,3-13C2)propane-1,2,3-triol;(2R)-1,1-dideuterio(2,3-13C2)propane-1,2,3-triol;methane;sulfane (PubChem CID 160698889) has the molecular formula C7H22O6S and a molecular weight of 242.31 g/mol. Its IUPAC name is (2S)-1,1-dideuterio(2,3-13C2)propane-1,2,3-triol;(2R)-1,1-dideuterio(2,3-13C2)propane-1,2,3-triol;methane;sulfane.

Molecular Properties

Compound Name(2S)-1,1-dideuterio(2,3-13C2)propane-1,2,3-triol;(2R)-1,1-dideuterio(2,3-13C2)propane-1,2,3-triol;methane;sulfane
PubChem CID160698889
Molecular FormulaC7H22O6S
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(2S)-1,1-dideuterio(2,3-13C2)propane-1,2,3-triol;(2R)-1,1-dideuterio(2,3-13C2)propane-1,2,3-triol;methane;sulfane
SMILESC.S.[2H]C([2H])(O)[13C@@H](O)[13CH2]O.[2H]C([2H])(O)[13C@H](O)[13CH2]O
InChIInChI=1S/2C3H8O3.CH4.H2S/c2*4-1-3(6)2-5;;/h2*3-6H,1-2H2;1H4;1H2/i2*1D2,2+1,3+1;;/t2*3-;;/m10../s1
InChIKeyRQIVJCOUTFRTEK-HGVAMQJTSA-N
XLogP-2.59
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.31
LogP ≤ 5-2.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2S)-1,1-dideuterio(2,3-13C2)propane-1,2,3-triol;(2R)-1,1-dideuterio(2,3-13C2)propane-1,2,3-triol;methane;sulfane with MolForge

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Related Compounds

(2S)-1,1-dideuterio(213C)propane-1,2,3-triol;(2R)-1,1-dideuterio(213C)propane-1,2,3-triol;methane;sulfane
CID 160698888
CID 160843248
CID 160843248
(1R)-1-deuteriopropane-1,2,3-triol
CID 135775433
(propane-1,2,3-triol);pentahydrochloride
CID 173419242
propane-1,2,3-triol;tetrahydrochloride
CID 163704230
gold;propane-1,2,3-triol
CID 87239797
potassium;hydride;propane-1,2,3-triol
CID 173019679
potassium;propane-1,2,3-triol;bromide
CID 160591555
CID 172765682
CID 172765682
magnesium;propane-1,2,3-triol;dihydroxide
CID 159793120
bis(propane-1,2,3-triol);titanium;hydrate
CID 10422057
iron(2+);oxygen(2-);propane-1,2,3-triol
CID 157365497

Frequently Asked Questions

What is the IUPAC name of (2S)-1,1-dideuterio(2,3-13C2)propane-1,2,3-triol;(2R)-1,1-dideuterio(2,3-13C2)propane-1,2,3-triol;methane;sulfane?
The IUPAC name of (2S)-1,1-dideuterio(2,3-13C2)propane-1,2,3-triol;(2R)-1,1-dideuterio(2,3-13C2)propane-1,2,3-triol;methane;sulfane (CID 160698889) is (2S)-1,1-dideuterio(2,3-13C2)propane-1,2,3-triol;(2R)-1,1-dideuterio(2,3-13C2)propane-1,2,3-triol;methane;sulfane.
What is the SMILES notation for (2S)-1,1-dideuterio(2,3-13C2)propane-1,2,3-triol;(2R)-1,1-dideuterio(2,3-13C2)propane-1,2,3-triol;methane;sulfane?
The canonical SMILES for (2S)-1,1-dideuterio(2,3-13C2)propane-1,2,3-triol;(2R)-1,1-dideuterio(2,3-13C2)propane-1,2,3-triol;methane;sulfane is C.S.[2H]C([2H])(O)[13C@@H](O)[13CH2]O.[2H]C([2H])(O)[13C@H](O)[13CH2]O.
What is the InChIKey of (2S)-1,1-dideuterio(2,3-13C2)propane-1,2,3-triol;(2R)-1,1-dideuterio(2,3-13C2)propane-1,2,3-triol;methane;sulfane?
The InChIKey is RQIVJCOUTFRTEK-HGVAMQJTSA-N. The full InChI is InChI=1S/2C3H8O3.CH4.H2S/c2*4-1-3(6)2-5;;/h2*3-6H,1-2H2;1H4;1H2/i2*1D2,2+1,3+1;;/t2*3-;;/m10../s1.
What are the key properties of (2S)-1,1-dideuterio(2,3-13C2)propane-1,2,3-triol;(2R)-1,1-dideuterio(2,3-13C2)propane-1,2,3-triol;methane;sulfane?
(2S)-1,1-dideuterio(2,3-13C2)propane-1,2,3-triol;(2R)-1,1-dideuterio(2,3-13C2)propane-1,2,3-triol;methane;sulfane has a molecular weight of 242.31 g/mol, XLogP of -2.59, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1-dideuterio(2,3-13C2)propane-1,2,3-triol;(2R)-1,1-dideuterio(2,3-13C2)propane-1,2,3-triol;methane;sulfane is sourced from PubChem (CID 160698889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).