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

C7H14O3S — CID 59796269

IUPAC(2S,3R,4S,5R)-5-(hydroxymethyl)-2,3-dimethylthiolane-3,4-diol
SMILESC[C@@H]1S[C@H](CO)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C7H14O3S/c1-4-7(2,10)6(9)5(3-8)11-4/h4-6,8-10H,3H2,1-2H3/t4-,5+,6+,7-/m0/s1
InChIKeyXDNTZZJNBMSXLI-WNJXEPBRSA-N
MW178.25 g/mol
LogP-0.41
Rot. Bonds1

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

(2S,3R,4S,5R)-5-(hydroxymethyl)-2,3-dimethylthiolane-3,4-diol (PubChem CID 59796269) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is (2S,3R,4S,5R)-5-(hydroxymethyl)-2,3-dimethylthiolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-5-(hydroxymethyl)-2,3-dimethylthiolane-3,4-diol
PubChem CID59796269
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name(2S,3R,4S,5R)-5-(hydroxymethyl)-2,3-dimethylthiolane-3,4-diol
SMILESC[C@@H]1S[C@H](CO)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C7H14O3S/c1-4-7(2,10)6(9)5(3-8)11-4/h4-6,8-10H,3H2,1-2H3/t4-,5+,6+,7-/m0/s1
InChIKeyXDNTZZJNBMSXLI-WNJXEPBRSA-N
XLogP-0.41
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-5-(hydroxymethyl)-2,3-dimethylthiolane-3,4-diol?
The IUPAC name of (2S,3R,4S,5R)-5-(hydroxymethyl)-2,3-dimethylthiolane-3,4-diol (CID 59796269) is (2S,3R,4S,5R)-5-(hydroxymethyl)-2,3-dimethylthiolane-3,4-diol.
What is the SMILES notation for (2S,3R,4S,5R)-5-(hydroxymethyl)-2,3-dimethylthiolane-3,4-diol?
The canonical SMILES for (2S,3R,4S,5R)-5-(hydroxymethyl)-2,3-dimethylthiolane-3,4-diol is C[C@@H]1S[C@H](CO)[C@@H](O)[C@@]1(C)O.
What is the InChIKey of (2S,3R,4S,5R)-5-(hydroxymethyl)-2,3-dimethylthiolane-3,4-diol?
The InChIKey is XDNTZZJNBMSXLI-WNJXEPBRSA-N. The full InChI is InChI=1S/C7H14O3S/c1-4-7(2,10)6(9)5(3-8)11-4/h4-6,8-10H,3H2,1-2H3/t4-,5+,6+,7-/m0/s1.
What are the key properties of (2S,3R,4S,5R)-5-(hydroxymethyl)-2,3-dimethylthiolane-3,4-diol?
(2S,3R,4S,5R)-5-(hydroxymethyl)-2,3-dimethylthiolane-3,4-diol has a molecular weight of 178.25 g/mol, XLogP of -0.41, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-5-(hydroxymethyl)-2,3-dimethylthiolane-3,4-diol is sourced from PubChem (CID 59796269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).