6-(hydroxymethyl)-2-sulfanyloxan-2-ol

C6H12O3S — CID 135368812

IUPAC6-(hydroxymethyl)-2-sulfanyloxan-2-ol
SMILESOCC1CCCC(O)(S)O1
InChIInChI=1S/C6H12O3S/c7-4-5-2-1-3-6(8,10)9-5/h5,7-8,10H,1-4H2
InChIKeyGWKSKCMYDXCQIK-UHFFFAOYSA-N
MW164.23 g/mol
LogP0.12
Rot. Bonds1

About 6-(hydroxymethyl)-2-sulfanyloxan-2-ol

6-(hydroxymethyl)-2-sulfanyloxan-2-ol (PubChem CID 135368812) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is 6-(hydroxymethyl)-2-sulfanyloxan-2-ol.

Molecular Properties

Compound Name6-(hydroxymethyl)-2-sulfanyloxan-2-ol
PubChem CID135368812
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Name6-(hydroxymethyl)-2-sulfanyloxan-2-ol
SMILESOCC1CCCC(O)(S)O1
InChIInChI=1S/C6H12O3S/c7-4-5-2-1-3-6(8,10)9-5/h5,7-8,10H,1-4H2
InChIKeyGWKSKCMYDXCQIK-UHFFFAOYSA-N
XLogP0.12
TPSA49.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(6-ethyl-2-hydroxyoxan-2-yl)propan-1-one
CID 121475555
(2S,5R,6R)-2-(hydroxymethyl)-1-oxaspiro[4.5]decan-6-ol
CID 101238340
[(2S,5S)-1,10-dioxaspiro[4.5]decan-2-yl]methanol
CID 13363042
oxolan-2-ylmethanol;hydrochloride
CID 155166529
hydron;oxolan-2-ylmethanol
CID 174439667
[(2S)-oxan-2-yl]methanol
CID 6950811
6-(hydroxymethyl)-2-methoxyoxane-2,3-diol
CID 156818457
1-oxa-7-azaspiro[4.4]nonan-2-ylmethanol
CID 167731589
calcium;hydride;oxolan-2-ylmethanol
CID 173198677
methanol;[(2S)-oxolan-2-yl]methanol
CID 144618761
[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol
CID 12886254
spiro[8-oxabicyclo[3.2.1]octane-2,5'-oxolane]-2'-ylmethanol
CID 131173016

Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-2-sulfanyloxan-2-ol?
The IUPAC name of 6-(hydroxymethyl)-2-sulfanyloxan-2-ol (CID 135368812) is 6-(hydroxymethyl)-2-sulfanyloxan-2-ol.
What is the SMILES notation for 6-(hydroxymethyl)-2-sulfanyloxan-2-ol?
The canonical SMILES for 6-(hydroxymethyl)-2-sulfanyloxan-2-ol is OCC1CCCC(O)(S)O1.
What is the InChIKey of 6-(hydroxymethyl)-2-sulfanyloxan-2-ol?
The InChIKey is GWKSKCMYDXCQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c7-4-5-2-1-3-6(8,10)9-5/h5,7-8,10H,1-4H2.
What are the key properties of 6-(hydroxymethyl)-2-sulfanyloxan-2-ol?
6-(hydroxymethyl)-2-sulfanyloxan-2-ol has a molecular weight of 164.23 g/mol, XLogP of 0.12, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-2-sulfanyloxan-2-ol is sourced from PubChem (CID 135368812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).