(2S,4R,5R)-2-(3-ethylsulfanylpropoxy)-6-(hydroxymethyl)-4-methyloxane-3,4,5-triol

C12H24O6S — CID 163425940

IUPAC(2S,4R,5R)-2-(3-ethylsulfanylpropoxy)-6-(hydroxymethyl)-4-methyloxane-3,4,5-triol
SMILESCCSCCCO[C@H]1OC(CO)[C@@H](O)[C@@](C)(O)C1O
InChIInChI=1S/C12H24O6S/c1-3-19-6-4-5-17-11-10(15)12(2,16)9(14)8(7-13)18-11/h8-11,13-16H,3-7H2,1-2H3/t8?,9-,10?,11+,12-/m1/s1
InChIKeyAMNJXASBUKQLRE-MNRJGNLVSA-N
MW296.39 g/mol
LogP-0.66
Rot. Bonds7

About (2S,4R,5R)-2-(3-ethylsulfanylpropoxy)-6-(hydroxymethyl)-4-methyloxane-3,4,5-triol

(2S,4R,5R)-2-(3-ethylsulfanylpropoxy)-6-(hydroxymethyl)-4-methyloxane-3,4,5-triol (PubChem CID 163425940) has the molecular formula C12H24O6S and a molecular weight of 296.39 g/mol. Its IUPAC name is (2S,4R,5R)-2-(3-ethylsulfanylpropoxy)-6-(hydroxymethyl)-4-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,4R,5R)-2-(3-ethylsulfanylpropoxy)-6-(hydroxymethyl)-4-methyloxane-3,4,5-triol
PubChem CID163425940
Molecular FormulaC12H24O6S
Molecular Weight296.39 g/mol
Exact Mass296.13
IUPAC Name(2S,4R,5R)-2-(3-ethylsulfanylpropoxy)-6-(hydroxymethyl)-4-methyloxane-3,4,5-triol
SMILESCCSCCCO[C@H]1OC(CO)[C@@H](O)[C@@](C)(O)C1O
InChIInChI=1S/C12H24O6S/c1-3-19-6-4-5-17-11-10(15)12(2,16)9(14)8(7-13)18-11/h8-11,13-16H,3-7H2,1-2H3/t8?,9-,10?,11+,12-/m1/s1
InChIKeyAMNJXASBUKQLRE-MNRJGNLVSA-N
XLogP-0.66
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 5-0.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Methyl-2-S-(Alpha-D-Mannopyranosyl)-2-Thio-Alpha-D-Mannopyranoside
CID 656957
Propyl Thiopropyl Alpha-D-Mannopyranoside
CID 57339138
(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methylsulfanyloxan-2-yl]sulfanyl-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol
CID 5288723
(2S,3R,4S,5R,6S)-2-[[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]sulfanylmethyl]-6-methoxyoxane-3,4,5-triol
CID 44156914
(2S,3R,4S,5R,6S)-2-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]sulfanylmethyl]-6-methoxyoxane-3,4,5-triol
CID 44156920
(2S,3S,4S,5R,6S)-2-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]sulfanylmethyl]-6-methoxyoxane-3,4,5-triol
CID 44592201
(2S,3R,4S,5R)-2-[(2R,3R,5S,6S)-5-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxyoxan-3-yl]sulfanyloxane-3,4,5-triol
CID 46227214
(2S,3R,4S,5R)-2-[(2R,3R,5R,6S)-5-hydroxy-2-(hydroxymethyl)-6-propan-2-yloxyoxan-3-yl]sulfanyloxane-3,4,5-triol
CID 46227854
5-thio-Ido(b1-3)b-Ido1Me
CID 71717220
5-thio-Ido(b1-6)b-Ido1Me
CID 71719660
L-Gul(b1-6)5-thio-a-Glc
CID 90664132
5-thio-Glc(a1-1a)Glc
CID 168274504

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-2-(3-ethylsulfanylpropoxy)-6-(hydroxymethyl)-4-methyloxane-3,4,5-triol?
The IUPAC name of (2S,4R,5R)-2-(3-ethylsulfanylpropoxy)-6-(hydroxymethyl)-4-methyloxane-3,4,5-triol (CID 163425940) is (2S,4R,5R)-2-(3-ethylsulfanylpropoxy)-6-(hydroxymethyl)-4-methyloxane-3,4,5-triol.
What is the SMILES notation for (2S,4R,5R)-2-(3-ethylsulfanylpropoxy)-6-(hydroxymethyl)-4-methyloxane-3,4,5-triol?
The canonical SMILES for (2S,4R,5R)-2-(3-ethylsulfanylpropoxy)-6-(hydroxymethyl)-4-methyloxane-3,4,5-triol is CCSCCCO[C@H]1OC(CO)[C@@H](O)[C@@](C)(O)C1O.
What is the InChIKey of (2S,4R,5R)-2-(3-ethylsulfanylpropoxy)-6-(hydroxymethyl)-4-methyloxane-3,4,5-triol?
The InChIKey is AMNJXASBUKQLRE-MNRJGNLVSA-N. The full InChI is InChI=1S/C12H24O6S/c1-3-19-6-4-5-17-11-10(15)12(2,16)9(14)8(7-13)18-11/h8-11,13-16H,3-7H2,1-2H3/t8?,9-,10?,11+,12-/m1/s1.
What are the key properties of (2S,4R,5R)-2-(3-ethylsulfanylpropoxy)-6-(hydroxymethyl)-4-methyloxane-3,4,5-triol?
(2S,4R,5R)-2-(3-ethylsulfanylpropoxy)-6-(hydroxymethyl)-4-methyloxane-3,4,5-triol has a molecular weight of 296.39 g/mol, XLogP of -0.66, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-2-(3-ethylsulfanylpropoxy)-6-(hydroxymethyl)-4-methyloxane-3,4,5-triol is sourced from PubChem (CID 163425940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).