(2S,3R,4S,5S)-4,5-bis(hydroxymethyl)-2-methylthiolan-3-ol

C7H14O3S — CID 59796285

IUPAC(2S,3R,4S,5S)-4,5-bis(hydroxymethyl)-2-methylthiolan-3-ol
SMILESC[C@@H]1S[C@H](CO)[C@@H](CO)[C@H]1O
InChIInChI=1S/C7H14O3S/c1-4-7(10)5(2-8)6(3-9)11-4/h4-10H,2-3H2,1H3/t4-,5+,6+,7-/m0/s1
InChIKeyWUQYOKXREUBQAK-WNJXEPBRSA-N
MW178.25 g/mol
LogP-0.55
Rot. Bonds2

About (2S,3R,4S,5S)-4,5-bis(hydroxymethyl)-2-methylthiolan-3-ol

(2S,3R,4S,5S)-4,5-bis(hydroxymethyl)-2-methylthiolan-3-ol (PubChem CID 59796285) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is (2S,3R,4S,5S)-4,5-bis(hydroxymethyl)-2-methylthiolan-3-ol.

Molecular Properties

Compound Name(2S,3R,4S,5S)-4,5-bis(hydroxymethyl)-2-methylthiolan-3-ol
PubChem CID59796285
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name(2S,3R,4S,5S)-4,5-bis(hydroxymethyl)-2-methylthiolan-3-ol
SMILESC[C@@H]1S[C@H](CO)[C@@H](CO)[C@H]1O
InChIInChI=1S/C7H14O3S/c1-4-7(10)5(2-8)6(3-9)11-4/h4-10H,2-3H2,1H3/t4-,5+,6+,7-/m0/s1
InChIKeyWUQYOKXREUBQAK-WNJXEPBRSA-N
XLogP-0.55
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-4,5-bis(hydroxymethyl)-2-methylthiolan-3-ol?
The IUPAC name of (2S,3R,4S,5S)-4,5-bis(hydroxymethyl)-2-methylthiolan-3-ol (CID 59796285) is (2S,3R,4S,5S)-4,5-bis(hydroxymethyl)-2-methylthiolan-3-ol.
What is the SMILES notation for (2S,3R,4S,5S)-4,5-bis(hydroxymethyl)-2-methylthiolan-3-ol?
The canonical SMILES for (2S,3R,4S,5S)-4,5-bis(hydroxymethyl)-2-methylthiolan-3-ol is C[C@@H]1S[C@H](CO)[C@@H](CO)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5S)-4,5-bis(hydroxymethyl)-2-methylthiolan-3-ol?
The InChIKey is WUQYOKXREUBQAK-WNJXEPBRSA-N. The full InChI is InChI=1S/C7H14O3S/c1-4-7(10)5(2-8)6(3-9)11-4/h4-10H,2-3H2,1H3/t4-,5+,6+,7-/m0/s1.
What are the key properties of (2S,3R,4S,5S)-4,5-bis(hydroxymethyl)-2-methylthiolan-3-ol?
(2S,3R,4S,5S)-4,5-bis(hydroxymethyl)-2-methylthiolan-3-ol has a molecular weight of 178.25 g/mol, XLogP of -0.55, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-4,5-bis(hydroxymethyl)-2-methylthiolan-3-ol is sourced from PubChem (CID 59796285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).