2-[3-(2-ethylbutylsulfanyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C15H30O6S — CID 123607022

IUPAC2-[3-(2-ethylbutylsulfanyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCC(CC)CSCCCOC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C15H30O6S/c1-3-10(4-2)9-22-7-5-6-20-15-14(19)13(18)12(17)11(8-16)21-15/h10-19H,3-9H2,1-2H3
InChIKeyNVXXVDXRLZDLPP-UHFFFAOYSA-N
MW338.47 g/mol
LogP0.36
Rot. Bonds10

About 2-[3-(2-ethylbutylsulfanyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[3-(2-ethylbutylsulfanyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 123607022) has the molecular formula C15H30O6S and a molecular weight of 338.47 g/mol. Its IUPAC name is 2-[3-(2-ethylbutylsulfanyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[3-(2-ethylbutylsulfanyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID123607022
Molecular FormulaC15H30O6S
Molecular Weight338.47 g/mol
Exact Mass338.18
IUPAC Name2-[3-(2-ethylbutylsulfanyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCC(CC)CSCCCOC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C15H30O6S/c1-3-10(4-2)9-22-7-5-6-20-15-14(19)13(18)12(17)11(8-16)21-15/h10-19H,3-9H2,1-2H3
InChIKeyNVXXVDXRLZDLPP-UHFFFAOYSA-N
XLogP0.36
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 50.36
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
4-Methylthio-Alpha-D-Mannose
CID 5288724
(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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-ethylbutylsulfanyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[3-(2-ethylbutylsulfanyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 123607022) is 2-[3-(2-ethylbutylsulfanyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[3-(2-ethylbutylsulfanyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[3-(2-ethylbutylsulfanyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCC(CC)CSCCCOC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-[3-(2-ethylbutylsulfanyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is NVXXVDXRLZDLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O6S/c1-3-10(4-2)9-22-7-5-6-20-15-14(19)13(18)12(17)11(8-16)21-15/h10-19H,3-9H2,1-2H3.
What are the key properties of 2-[3-(2-ethylbutylsulfanyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[3-(2-ethylbutylsulfanyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 338.47 g/mol, XLogP of 0.36, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-ethylbutylsulfanyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 123607022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).