2,5-bis(hydroxymethyl)-4-sulfanyloxolan-3-ol

C6H12O4S — CID 89267743

IUPAC2,5-bis(hydroxymethyl)-4-sulfanyloxolan-3-ol
SMILESOCC1OC(CO)C(S)C1O
InChIInChI=1S/C6H12O4S/c7-1-3-5(9)6(11)4(2-8)10-3/h3-9,11H,1-2H2
InChIKeyVOBNGWJICDXCOB-UHFFFAOYSA-N
MW180.22 g/mol
LogP-1.60
Rot. Bonds2

About 2,5-bis(hydroxymethyl)-4-sulfanyloxolan-3-ol

2,5-bis(hydroxymethyl)-4-sulfanyloxolan-3-ol (PubChem CID 89267743) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is 2,5-bis(hydroxymethyl)-4-sulfanyloxolan-3-ol.

Molecular Properties

Compound Name2,5-bis(hydroxymethyl)-4-sulfanyloxolan-3-ol
PubChem CID89267743
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Name2,5-bis(hydroxymethyl)-4-sulfanyloxolan-3-ol
SMILESOCC1OC(CO)C(S)C1O
InChIInChI=1S/C6H12O4S/c7-1-3-5(9)6(11)4(2-8)10-3/h3-9,11H,1-2H2
InChIKeyVOBNGWJICDXCOB-UHFFFAOYSA-N
XLogP-1.60
TPSA69.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 5-1.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 173365188
(2S,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 69447261
(2R,3R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 130395874
2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 4670797
(2R,3S,5S,6R)-2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 146048165
(2R,3S,4S,5S)-2-(hydroxymethyl)-6-sulfanyloxane-3,4,5-triol
CID 23397976
(2S,3S,4R,5S)-2-(hydroxymethyl)-6-sulfanyloxane-3,4,5-triol
CID 87274614
alpha-D-Glucopyranose, 1-thio-, sodium salt (1:1)
CID 131882251
gold;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-sulfanyloxane-3,4,5-triol
CID 88799890
(2S)-4-(hydroxymethyl)oxetane-2,3-diol
CID 130341188
2-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-sulfanyloxan-3-yl]sulfanyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyl-6-(hydroxymethyl)-5-sulfanyloxane-3,4-diol
CID 4630706
(3R)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 67790855

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(hydroxymethyl)-4-sulfanyloxolan-3-ol?
The IUPAC name of 2,5-bis(hydroxymethyl)-4-sulfanyloxolan-3-ol (CID 89267743) is 2,5-bis(hydroxymethyl)-4-sulfanyloxolan-3-ol.
What is the SMILES notation for 2,5-bis(hydroxymethyl)-4-sulfanyloxolan-3-ol?
The canonical SMILES for 2,5-bis(hydroxymethyl)-4-sulfanyloxolan-3-ol is OCC1OC(CO)C(S)C1O.
What is the InChIKey of 2,5-bis(hydroxymethyl)-4-sulfanyloxolan-3-ol?
The InChIKey is VOBNGWJICDXCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S/c7-1-3-5(9)6(11)4(2-8)10-3/h3-9,11H,1-2H2.
What are the key properties of 2,5-bis(hydroxymethyl)-4-sulfanyloxolan-3-ol?
2,5-bis(hydroxymethyl)-4-sulfanyloxolan-3-ol has a molecular weight of 180.22 g/mol, XLogP of -1.60, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(hydroxymethyl)-4-sulfanyloxolan-3-ol is sourced from PubChem (CID 89267743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).