(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylthiane-3,4,5-triol

C9H18O4S — CID 59651599

IUPAC(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylthiane-3,4,5-triol
SMILESCC(C)[C@@H]1S[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H18O4S/c1-4(2)9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1
InChIKeyBUPXVKNRJXDGJZ-ZEBDFXRSSA-N
MW222.31 g/mol
LogP-0.80
Rot. Bonds2

About (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylthiane-3,4,5-triol

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylthiane-3,4,5-triol (PubChem CID 59651599) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylthiane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylthiane-3,4,5-triol
PubChem CID59651599
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylthiane-3,4,5-triol
SMILESCC(C)[C@@H]1S[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H18O4S/c1-4(2)9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1
InChIKeyBUPXVKNRJXDGJZ-ZEBDFXRSSA-N
XLogP-0.80
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylthiane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylthiane-3,4,5-triol (CID 59651599) is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylthiane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylthiane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylthiane-3,4,5-triol is CC(C)[C@@H]1S[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylthiane-3,4,5-triol?
The InChIKey is BUPXVKNRJXDGJZ-ZEBDFXRSSA-N. The full InChI is InChI=1S/C9H18O4S/c1-4(2)9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1.
What are the key properties of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylthiane-3,4,5-triol?
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylthiane-3,4,5-triol has a molecular weight of 222.31 g/mol, XLogP of -0.80, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylthiane-3,4,5-triol is sourced from PubChem (CID 59651599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).