6-heptylsulfanyl-2-(hydroxymethyl)-5-methyloxane-3,4-diol

C14H28O4S — CID 129151889

IUPAC6-heptylsulfanyl-2-(hydroxymethyl)-5-methyloxane-3,4-diol
SMILESCCCCCCCSC1OC(CO)C(O)C(O)C1C
InChIInChI=1S/C14H28O4S/c1-3-4-5-6-7-8-19-14-10(2)12(16)13(17)11(9-15)18-14/h10-17H,3-9H2,1-2H3
InChIKeyLCYDDLNOIYMTKK-UHFFFAOYSA-N
MW292.44 g/mol
LogP1.77
Rot. Bonds8

About 6-heptylsulfanyl-2-(hydroxymethyl)-5-methyloxane-3,4-diol

6-heptylsulfanyl-2-(hydroxymethyl)-5-methyloxane-3,4-diol (PubChem CID 129151889) has the molecular formula C14H28O4S and a molecular weight of 292.44 g/mol. Its IUPAC name is 6-heptylsulfanyl-2-(hydroxymethyl)-5-methyloxane-3,4-diol.

Molecular Properties

Compound Name6-heptylsulfanyl-2-(hydroxymethyl)-5-methyloxane-3,4-diol
PubChem CID129151889
Molecular FormulaC14H28O4S
Molecular Weight292.44 g/mol
Exact Mass292.17
IUPAC Name6-heptylsulfanyl-2-(hydroxymethyl)-5-methyloxane-3,4-diol
SMILESCCCCCCCSC1OC(CO)C(O)C(O)C1C
InChIInChI=1S/C14H28O4S/c1-3-4-5-6-7-8-19-14-10(2)12(16)13(17)11(9-15)18-14/h10-17H,3-9H2,1-2H3
InChIKeyLCYDDLNOIYMTKK-UHFFFAOYSA-N
XLogP1.77
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R)-2-(hydroxymethyl)-5-octylsulfanyloxolane-3,4-diol
CID 91696361
(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
(2R,3S,4S,5R,6R)-5-fluoro-2-(hydroxymethyl)-6-tetradecylsulfanyloxane-3,4-diol
CID 177410363
(2R,3R,4R,5S,6S)-5-amino-6-hexylsulfanyl-2-(hydroxymethyl)oxane-3,4-diol
CID 70264169
(3R,4S,5R,6R)-2-(2-deuteriooctylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91123758
N-[2-hexylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 123420541
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-propylsulfanyloxane-3,4,5-triol
CID 14775982
(2R,4R,5S)-2-[(3S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-nonylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70796435
(2R,3S,4S,5S,6R)-2-[6-(dimethylamino)hexylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90672917
(2S,3S,4S,5S,6R)-2-(7-aminoheptylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22812662

Frequently Asked Questions

What is the IUPAC name of 6-heptylsulfanyl-2-(hydroxymethyl)-5-methyloxane-3,4-diol?
The IUPAC name of 6-heptylsulfanyl-2-(hydroxymethyl)-5-methyloxane-3,4-diol (CID 129151889) is 6-heptylsulfanyl-2-(hydroxymethyl)-5-methyloxane-3,4-diol.
What is the SMILES notation for 6-heptylsulfanyl-2-(hydroxymethyl)-5-methyloxane-3,4-diol?
The canonical SMILES for 6-heptylsulfanyl-2-(hydroxymethyl)-5-methyloxane-3,4-diol is CCCCCCCSC1OC(CO)C(O)C(O)C1C.
What is the InChIKey of 6-heptylsulfanyl-2-(hydroxymethyl)-5-methyloxane-3,4-diol?
The InChIKey is LCYDDLNOIYMTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O4S/c1-3-4-5-6-7-8-19-14-10(2)12(16)13(17)11(9-15)18-14/h10-17H,3-9H2,1-2H3.
What are the key properties of 6-heptylsulfanyl-2-(hydroxymethyl)-5-methyloxane-3,4-diol?
6-heptylsulfanyl-2-(hydroxymethyl)-5-methyloxane-3,4-diol has a molecular weight of 292.44 g/mol, XLogP of 1.77, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-heptylsulfanyl-2-(hydroxymethyl)-5-methyloxane-3,4-diol is sourced from PubChem (CID 129151889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).