2-(hydroxymethyl)oxolan-3-ol;methanethiol

C6H14O3S — CID 172622049

IUPAC2-(hydroxymethyl)oxolan-3-ol;methanethiol
SMILESCS.OCC1OCCC1O
InChIInChI=1S/C5H10O3.CH4S/c6-3-5-4(7)1-2-8-5;1-2/h4-7H,1-3H2;2H,1H3
InChIKeyYEGDKEWDPMOXEP-UHFFFAOYSA-N
MW166.24 g/mol
LogP-0.33
Rot. Bonds1

About 2-(hydroxymethyl)oxolan-3-ol;methanethiol

2-(hydroxymethyl)oxolan-3-ol;methanethiol (PubChem CID 172622049) has the molecular formula C6H14O3S and a molecular weight of 166.24 g/mol. Its IUPAC name is 2-(hydroxymethyl)oxolan-3-ol;methanethiol.

Molecular Properties

Compound Name2-(hydroxymethyl)oxolan-3-ol;methanethiol
PubChem CID172622049
Molecular FormulaC6H14O3S
Molecular Weight166.24 g/mol
Exact Mass166.07
IUPAC Name2-(hydroxymethyl)oxolan-3-ol;methanethiol
SMILESCS.OCC1OCCC1O
InChIInChI=1S/C5H10O3.CH4S/c6-3-5-4(7)1-2-8-5;1-2/h4-7H,1-3H2;2H,1H3
InChIKeyYEGDKEWDPMOXEP-UHFFFAOYSA-N
XLogP-0.33
TPSA49.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.24
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2-(hydroxymethyl)oxolan-3-ol
CID 21120394
(3S)-2-(hydroxymethyl)-3-methyloxan-4-ol
CID 153374722
(2S,3S,4R)-2-(hydroxymethyl)-3-methyloxan-4-ol
CID 89257792
2-(hydroxymethyl)oxane-3,4-diol;methanol
CID 144507531
1,5-dimethylcyclooctane;ethane;(2R)-2-(hydroxymethyl)oxane-3,4-diol
CID 176704923
2-(3-hydroxypropyl)oxolan-3-ol
CID 145103835
(3-ethyloxolan-2-yl)methanol
CID 139662526
(Z)-but-1-ene-1,2-diamine;ethane;2-(hydroxymethyl)oxane-3,4-diol
CID 166480153
(2R,3R)-2-[[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]methyl]oxan-3-ol
CID 100946621
potassium;(2S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-olate;(2R)-2-(hydroxymethyl)oxane-3,4-diol
CID 177228869
[(2S,3R)-2-(hydroxymethyl)oxolan-3-yl] [(2S,3S)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 101369485
(2S,3R)-2-ethyloxan-3-ol
CID 101188955

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)oxolan-3-ol;methanethiol?
The IUPAC name of 2-(hydroxymethyl)oxolan-3-ol;methanethiol (CID 172622049) is 2-(hydroxymethyl)oxolan-3-ol;methanethiol.
What is the SMILES notation for 2-(hydroxymethyl)oxolan-3-ol;methanethiol?
The canonical SMILES for 2-(hydroxymethyl)oxolan-3-ol;methanethiol is CS.OCC1OCCC1O.
What is the InChIKey of 2-(hydroxymethyl)oxolan-3-ol;methanethiol?
The InChIKey is YEGDKEWDPMOXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3.CH4S/c6-3-5-4(7)1-2-8-5;1-2/h4-7H,1-3H2;2H,1H3.
What are the key properties of 2-(hydroxymethyl)oxolan-3-ol;methanethiol?
2-(hydroxymethyl)oxolan-3-ol;methanethiol has a molecular weight of 166.24 g/mol, XLogP of -0.33, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)oxolan-3-ol;methanethiol is sourced from PubChem (CID 172622049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).