(2S,3R,4R,5R)-2-hexylsulfanyl-5-(hydroxymethyl)oxolane-3,4-diol

C11H22O4S — CID 54378259

IUPAC(2S,3R,4R,5R)-2-hexylsulfanyl-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCCCCCS[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O
InChIInChI=1S/C11H22O4S/c1-2-3-4-5-6-16-11-10(14)9(13)8(7-12)15-11/h8-14H,2-7H2,1H3/t8-,9+,10-,11+/m1/s1
InChIKeyUYCILQKKPIKRNF-YTWAJWBKSA-N
MW250.36 g/mol
LogP0.74
Rot. Bonds7

About (2S,3R,4R,5R)-2-hexylsulfanyl-5-(hydroxymethyl)oxolane-3,4-diol

(2S,3R,4R,5R)-2-hexylsulfanyl-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 54378259) has the molecular formula C11H22O4S and a molecular weight of 250.36 g/mol. Its IUPAC name is (2S,3R,4R,5R)-2-hexylsulfanyl-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-2-hexylsulfanyl-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID54378259
Molecular FormulaC11H22O4S
Molecular Weight250.36 g/mol
Exact Mass250.12
IUPAC Name(2S,3R,4R,5R)-2-hexylsulfanyl-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCCCCCS[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O
InChIInChI=1S/C11H22O4S/c1-2-3-4-5-6-16-11-10(14)9(13)8(7-12)15-11/h8-14H,2-7H2,1H3/t8-,9+,10-,11+/m1/s1
InChIKeyUYCILQKKPIKRNF-YTWAJWBKSA-N
XLogP0.74
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 50.74
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

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CID 656894
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n-Heptyl beta-D-thioglucoside
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isopropyl-beta-D-thioglucopyranoside
CID 2802070
(2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]butane-1,2,3-triol
CID 11748894
Neosalacinol
CID 44451613
(2S,3R,4S,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-methoxyhexane-1,2,3,5-tetrol chloride
CID 46945258
(2R,3S,4S)-1-[(2S,3S)-3-ethoxy-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
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(2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-tridecoxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 54586701
(2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-methoxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 54587740
(2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-ethoxyhexane-1,2,3,5-tetrol chloride
CID 127041226
(2R,3S,4S)-1-[(2S,3S)-3-(2,2-dimethylpropoxy)-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 127048314

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-2-hexylsulfanyl-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2S,3R,4R,5R)-2-hexylsulfanyl-5-(hydroxymethyl)oxolane-3,4-diol (CID 54378259) is (2S,3R,4R,5R)-2-hexylsulfanyl-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2S,3R,4R,5R)-2-hexylsulfanyl-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2S,3R,4R,5R)-2-hexylsulfanyl-5-(hydroxymethyl)oxolane-3,4-diol is CCCCCCS[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5R)-2-hexylsulfanyl-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is UYCILQKKPIKRNF-YTWAJWBKSA-N. The full InChI is InChI=1S/C11H22O4S/c1-2-3-4-5-6-16-11-10(14)9(13)8(7-12)15-11/h8-14H,2-7H2,1H3/t8-,9+,10-,11+/m1/s1.
What are the key properties of (2S,3R,4R,5R)-2-hexylsulfanyl-5-(hydroxymethyl)oxolane-3,4-diol?
(2S,3R,4R,5R)-2-hexylsulfanyl-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 250.36 g/mol, XLogP of 0.74, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-2-hexylsulfanyl-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 54378259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).