2-(hydroxymethyl)-6-(methylsulfonylmethylsulfanylmethylsulfanyl)oxane-3,4,5-triol

C9H18O7S3 — CID 73241622

IUPAC2-(hydroxymethyl)-6-(methylsulfonylmethylsulfanylmethylsulfanyl)oxane-3,4,5-triol
SMILESCS(=O)(=O)CSCSC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C9H18O7S3/c1-19(14,15)4-17-3-18-9-8(13)7(12)6(11)5(2-10)16-9/h5-13H,2-4H2,1H3
InChIKeyUOVYZWJIGBAQCP-UHFFFAOYSA-N
MW334.44 g/mol
LogP-1.79
Rot. Bonds6

About 2-(hydroxymethyl)-6-(methylsulfonylmethylsulfanylmethylsulfanyl)oxane-3,4,5-triol

2-(hydroxymethyl)-6-(methylsulfonylmethylsulfanylmethylsulfanyl)oxane-3,4,5-triol (PubChem CID 73241622) has the molecular formula C9H18O7S3 and a molecular weight of 334.44 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-(methylsulfonylmethylsulfanylmethylsulfanyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-(methylsulfonylmethylsulfanylmethylsulfanyl)oxane-3,4,5-triol
PubChem CID73241622
Molecular FormulaC9H18O7S3
Molecular Weight334.44 g/mol
Exact Mass334.02
IUPAC Name2-(hydroxymethyl)-6-(methylsulfonylmethylsulfanylmethylsulfanyl)oxane-3,4,5-triol
SMILESCS(=O)(=O)CSCSC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C9H18O7S3/c1-19(14,15)4-17-3-18-9-8(13)7(12)6(11)5(2-10)16-9/h5-13H,2-4H2,1H3
InChIKeyUOVYZWJIGBAQCP-UHFFFAOYSA-N
XLogP-1.79
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 5-1.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-propylsulfanyloxane-3,4,5-triol
CID 14775982
(2R,3S,4S,5S)-2-(hydroxymethyl)-6-methylsulfanyloxane-3,4,5-triol
CID 67362044
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-methylsulfanyloxane-3,4,5-triol
CID 51404259
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]disulfanyl]oxane-3,4,5-triol
CID 87850351
2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid
CID 20720053
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-nonylsulfanyloxane-3,4,5-triol
CID 125463194
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octadecylsulfanyloxane-3,4,5-triol
CID 10623374
(3R,4S,5S,6R)-2-decylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67114130
(2S,3R,4S,5S,6R)-2-dimethylarsanylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 3034600
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-methylsulfonyloxane-3,4,5-triol
CID 70361694
2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetonitrile
CID 132563280
(3S,4S,5S,6R)-2-tert-butylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 167420678

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-(methylsulfonylmethylsulfanylmethylsulfanyl)oxane-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-6-(methylsulfonylmethylsulfanylmethylsulfanyl)oxane-3,4,5-triol (CID 73241622) is 2-(hydroxymethyl)-6-(methylsulfonylmethylsulfanylmethylsulfanyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-(methylsulfonylmethylsulfanylmethylsulfanyl)oxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-(methylsulfonylmethylsulfanylmethylsulfanyl)oxane-3,4,5-triol is CS(=O)(=O)CSCSC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-(hydroxymethyl)-6-(methylsulfonylmethylsulfanylmethylsulfanyl)oxane-3,4,5-triol?
The InChIKey is UOVYZWJIGBAQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O7S3/c1-19(14,15)4-17-3-18-9-8(13)7(12)6(11)5(2-10)16-9/h5-13H,2-4H2,1H3.
What are the key properties of 2-(hydroxymethyl)-6-(methylsulfonylmethylsulfanylmethylsulfanyl)oxane-3,4,5-triol?
2-(hydroxymethyl)-6-(methylsulfonylmethylsulfanylmethylsulfanyl)oxane-3,4,5-triol has a molecular weight of 334.44 g/mol, XLogP of -1.79, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-(methylsulfonylmethylsulfanylmethylsulfanyl)oxane-3,4,5-triol is sourced from PubChem (CID 73241622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).