(2S,3S,4S,5R)-2-(hexylsulfanylmethyl)-5-methoxyoxolane-3,4-diol

C12H24O4S — CID 44576720

IUPAC(2S,3S,4S,5R)-2-(hexylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
SMILESCCCCCCSC[C@H]1O[C@@H](OC)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H24O4S/c1-3-4-5-6-7-17-8-9-10(13)11(14)12(15-2)16-9/h9-14H,3-8H2,1-2H3/t9-,10-,11+,12-/m1/s1
InChIKeyQAAYKJVBWZYDDJ-WISYIIOYSA-N
MW264.39 g/mol
LogP1.39
Rot. Bonds8

About (2S,3S,4S,5R)-2-(hexylsulfanylmethyl)-5-methoxyoxolane-3,4-diol

(2S,3S,4S,5R)-2-(hexylsulfanylmethyl)-5-methoxyoxolane-3,4-diol (PubChem CID 44576720) has the molecular formula C12H24O4S and a molecular weight of 264.39 g/mol. Its IUPAC name is (2S,3S,4S,5R)-2-(hexylsulfanylmethyl)-5-methoxyoxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4S,5R)-2-(hexylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
PubChem CID44576720
Molecular FormulaC12H24O4S
Molecular Weight264.39 g/mol
Exact Mass264.14
IUPAC Name(2S,3S,4S,5R)-2-(hexylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
SMILESCCCCCCSC[C@H]1O[C@@H](OC)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H24O4S/c1-3-4-5-6-7-17-8-9-10(13)11(14)12(15-2)16-9/h9-14H,3-8H2,1-2H3/t9-,10-,11+,12-/m1/s1
InChIKeyQAAYKJVBWZYDDJ-WISYIIOYSA-N
XLogP1.39
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (2S,3S,4S,5R)-2-(hexylsulfanylmethyl)-5-methoxyoxolane-3,4-diol?
The IUPAC name of (2S,3S,4S,5R)-2-(hexylsulfanylmethyl)-5-methoxyoxolane-3,4-diol (CID 44576720) is (2S,3S,4S,5R)-2-(hexylsulfanylmethyl)-5-methoxyoxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4S,5R)-2-(hexylsulfanylmethyl)-5-methoxyoxolane-3,4-diol?
The canonical SMILES for (2S,3S,4S,5R)-2-(hexylsulfanylmethyl)-5-methoxyoxolane-3,4-diol is CCCCCCSC[C@H]1O[C@@H](OC)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R)-2-(hexylsulfanylmethyl)-5-methoxyoxolane-3,4-diol?
The InChIKey is QAAYKJVBWZYDDJ-WISYIIOYSA-N. The full InChI is InChI=1S/C12H24O4S/c1-3-4-5-6-7-17-8-9-10(13)11(14)12(15-2)16-9/h9-14H,3-8H2,1-2H3/t9-,10-,11+,12-/m1/s1.
What are the key properties of (2S,3S,4S,5R)-2-(hexylsulfanylmethyl)-5-methoxyoxolane-3,4-diol?
(2S,3S,4S,5R)-2-(hexylsulfanylmethyl)-5-methoxyoxolane-3,4-diol has a molecular weight of 264.39 g/mol, XLogP of 1.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-2-(hexylsulfanylmethyl)-5-methoxyoxolane-3,4-diol is sourced from PubChem (CID 44576720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).