(2R,3S,4S,5S,6R)-2-hexylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol

C12H24O5S — CID 11426000

IUPAC(2R,3S,4S,5S,6R)-2-hexylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H24O5S/c1-2-3-4-5-6-18-12-11(16)10(15)9(14)8(7-13)17-12/h8-16H,2-7H2,1H3/t8-,9-,10+,11+,12-/m1/s1
InChIKeyATFNYTMEOCLMPS-LDMBFOFVSA-N
MW280.39 g/mol
LogP0.10
Rot. Bonds7

About (2R,3S,4S,5S,6R)-2-hexylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3S,4S,5S,6R)-2-hexylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 11426000) has the molecular formula C12H24O5S and a molecular weight of 280.39 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-2-hexylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6R)-2-hexylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID11426000
Molecular FormulaC12H24O5S
Molecular Weight280.39 g/mol
Exact Mass280.13
IUPAC Name(2R,3S,4S,5S,6R)-2-hexylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H24O5S/c1-2-3-4-5-6-18-12-11(16)10(15)9(14)8(7-13)17-12/h8-16H,2-7H2,1H3/t8-,9-,10+,11+,12-/m1/s1
InChIKeyATFNYTMEOCLMPS-LDMBFOFVSA-N
XLogP0.10
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6R)-2-hexylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6R)-2-hexylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol (CID 11426000) is (2R,3S,4S,5S,6R)-2-hexylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6R)-2-hexylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6R)-2-hexylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5S,6R)-2-hexylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is ATFNYTMEOCLMPS-LDMBFOFVSA-N. The full InChI is InChI=1S/C12H24O5S/c1-2-3-4-5-6-18-12-11(16)10(15)9(14)8(7-13)17-12/h8-16H,2-7H2,1H3/t8-,9-,10+,11+,12-/m1/s1.
What are the key properties of (2R,3S,4S,5S,6R)-2-hexylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3S,4S,5S,6R)-2-hexylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 280.39 g/mol, XLogP of 0.10, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6R)-2-hexylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 11426000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).