(2S,3S,4R,5S,6R)-2-methyl-6-[3-(6-sulfanylhexylsulfanyl)propoxy]oxane-3,4,5-triol

C15H30O5S2 — CID 11187368

IUPAC(2S,3S,4R,5S,6R)-2-methyl-6-[3-(6-sulfanylhexylsulfanyl)propoxy]oxane-3,4,5-triol
SMILESC[C@@H]1O[C@@H](OCCCSCCCCCCS)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H30O5S2/c1-11-12(16)13(17)14(18)15(20-11)19-7-6-10-22-9-5-3-2-4-8-21/h11-18,21H,2-10H2,1H3/t11-,12+,13+,14-,15+/m0/s1
InChIKeyTWHSZFVZTFTMRE-VYDRJRHOSA-N
MW354.53 g/mol
LogP1.44
Rot. Bonds11

About (2S,3S,4R,5S,6R)-2-methyl-6-[3-(6-sulfanylhexylsulfanyl)propoxy]oxane-3,4,5-triol

(2S,3S,4R,5S,6R)-2-methyl-6-[3-(6-sulfanylhexylsulfanyl)propoxy]oxane-3,4,5-triol (PubChem CID 11187368) has the molecular formula C15H30O5S2 and a molecular weight of 354.53 g/mol. Its IUPAC name is (2S,3S,4R,5S,6R)-2-methyl-6-[3-(6-sulfanylhexylsulfanyl)propoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5S,6R)-2-methyl-6-[3-(6-sulfanylhexylsulfanyl)propoxy]oxane-3,4,5-triol
PubChem CID11187368
Molecular FormulaC15H30O5S2
Molecular Weight354.53 g/mol
Exact Mass354.15
IUPAC Name(2S,3S,4R,5S,6R)-2-methyl-6-[3-(6-sulfanylhexylsulfanyl)propoxy]oxane-3,4,5-triol
SMILESC[C@@H]1O[C@@H](OCCCSCCCCCCS)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H30O5S2/c1-11-12(16)13(17)14(18)15(20-11)19-7-6-10-22-9-5-3-2-4-8-21/h11-18,21H,2-10H2,1H3/t11-,12+,13+,14-,15+/m0/s1
InChIKeyTWHSZFVZTFTMRE-VYDRJRHOSA-N
XLogP1.44
TPSA79.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.53
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S,3S,4R,5S,6R)-2-methyl-6-[3-(6-sulfanylhexylsulfanyl)propoxy]oxane-3,4,5-triol with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-6-(2-sulfanylethoxy)oxane-3,4,5-triol
CID 122463656
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(5-sulfanylpentoxy)oxane-3,4,5-triol
CID 87575557
(2R,3R,4S,5R,6R)-2-heptoxy-6-methyloxane-3,4,5-triol
CID 102241828
(3S,4R,5S,6S)-2-dodecoxy-6-methyloxane-3,4,5-triol
CID 90849789
2-(methoxymethyl)-5-(5-sulfanylpentoxy)oxolane-3,4-diol
CID 59345749
(2S,3R,4S,5S,6R)-2-(3-methoxypropoxy)-6-methyloxane-3,4,5-triol
CID 163622719
(2R,4S,5R)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,4S,5S)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,5S)-2-butoxy-6-methyloxane-3,4,5-triol;bis((2R,4R,5S)-2-methyl-6-(sulfanylmethyl)oxane-3,4,5-triol)
CID 158623366
(3S,4S,6S)-2-(hydroxymethyl)-6-(3-sulfanylpropoxy)oxane-3,4,5-triol
CID 118909583
(2R,3R,4S,5R)-2-methyl-6-pent-4-enoxyoxane-3,4,5-triol
CID 121217017
(2R,3S,4R,5S,6S)-2-(2-chloroethoxy)-6-methyloxane-3,4,5-triol
CID 102133392
(2R,3S,4R,5S,6S)-2-(2-bromoethoxy)-6-methyloxane-3,4,5-triol
CID 129411527
(3S,6R)-2-methyl-6-(3-methylbutoxy)oxane-3,4,5-triol
CID 153067799

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6R)-2-methyl-6-[3-(6-sulfanylhexylsulfanyl)propoxy]oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4R,5S,6R)-2-methyl-6-[3-(6-sulfanylhexylsulfanyl)propoxy]oxane-3,4,5-triol (CID 11187368) is (2S,3S,4R,5S,6R)-2-methyl-6-[3-(6-sulfanylhexylsulfanyl)propoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,5S,6R)-2-methyl-6-[3-(6-sulfanylhexylsulfanyl)propoxy]oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,5S,6R)-2-methyl-6-[3-(6-sulfanylhexylsulfanyl)propoxy]oxane-3,4,5-triol is C[C@@H]1O[C@@H](OCCCSCCCCCCS)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5S,6R)-2-methyl-6-[3-(6-sulfanylhexylsulfanyl)propoxy]oxane-3,4,5-triol?
The InChIKey is TWHSZFVZTFTMRE-VYDRJRHOSA-N. The full InChI is InChI=1S/C15H30O5S2/c1-11-12(16)13(17)14(18)15(20-11)19-7-6-10-22-9-5-3-2-4-8-21/h11-18,21H,2-10H2,1H3/t11-,12+,13+,14-,15+/m0/s1.
What are the key properties of (2S,3S,4R,5S,6R)-2-methyl-6-[3-(6-sulfanylhexylsulfanyl)propoxy]oxane-3,4,5-triol?
(2S,3S,4R,5S,6R)-2-methyl-6-[3-(6-sulfanylhexylsulfanyl)propoxy]oxane-3,4,5-triol has a molecular weight of 354.53 g/mol, XLogP of 1.44, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S,6R)-2-methyl-6-[3-(6-sulfanylhexylsulfanyl)propoxy]oxane-3,4,5-triol is sourced from PubChem (CID 11187368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).