3,5-bis(hydroxymethyl)-2-methylthiolan-3-ol

C7H14O3S — CID 91562051

IUPAC3,5-bis(hydroxymethyl)-2-methylthiolan-3-ol
SMILESCC1SC(CO)CC1(O)CO
InChIInChI=1S/C7H14O3S/c1-5-7(10,4-9)2-6(3-8)11-5/h5-6,8-10H,2-4H2,1H3
InChIKeyADBKCNZCUICVEW-UHFFFAOYSA-N
MW178.25 g/mol
LogP-0.40
Rot. Bonds2

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

3,5-bis(hydroxymethyl)-2-methylthiolan-3-ol (PubChem CID 91562051) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is 3,5-bis(hydroxymethyl)-2-methylthiolan-3-ol.

Molecular Properties

Compound Name3,5-bis(hydroxymethyl)-2-methylthiolan-3-ol
PubChem CID91562051
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name3,5-bis(hydroxymethyl)-2-methylthiolan-3-ol
SMILESCC1SC(CO)CC1(O)CO
InChIInChI=1S/C7H14O3S/c1-5-7(10,4-9)2-6(3-8)11-5/h5-6,8-10H,2-4H2,1H3
InChIKeyADBKCNZCUICVEW-UHFFFAOYSA-N
XLogP-0.40
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 ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S,4S,5R)-5-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)thiolane-3,4-diol
CID 59796286
(2S,3S,4S,5R)-3-(fluoromethyl)-5-(hydroxymethyl)-2-methylthiolane-3,4-diol
CID 59796327
(2S,3S,5S)-3-(fluoromethyl)-5-(hydroxymethyl)-2-methylthiolan-3-ol
CID 68034795
(2S,3S,5S)-5-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)thiolan-3-ol
CID 70896962
(3R,4S,5R)-5-(hydroxymethyl)-3-methylthiolane-2,3,4-triol
CID 59148201
(2S,3R,4S,5R)-5-(hydroxymethyl)-2,3-dimethylthiolane-3,4-diol
CID 59796269
(2S,3R,4S,5S)-4,5-bis(hydroxymethyl)-2-methylthiolan-3-ol
CID 59796285
(2S,3R,5S)-3-ethyl-5-(hydroxymethyl)-2-methylthiolan-3-ol
CID 68034796
(2S,3R,5S)-5-(hydroxymethyl)-2,3-dimethylthiolan-3-ol
CID 89078267
(2S,3R,4S,5S)-5-(hydroxymethyl)-2,4-dimethylthiolan-3-ol
CID 89241775
[(2S,3R,5S)-5-(hydroxymethyl)-2-methylthiolan-3-yl]methanol
CID 89258053
(2S,3S,5S)-3,5-bis(hydroxymethyl)-2-methylthiolan-3-ol
CID 89303450

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(hydroxymethyl)-2-methylthiolan-3-ol?
The IUPAC name of 3,5-bis(hydroxymethyl)-2-methylthiolan-3-ol (CID 91562051) is 3,5-bis(hydroxymethyl)-2-methylthiolan-3-ol.
What is the SMILES notation for 3,5-bis(hydroxymethyl)-2-methylthiolan-3-ol?
The canonical SMILES for 3,5-bis(hydroxymethyl)-2-methylthiolan-3-ol is CC1SC(CO)CC1(O)CO.
What is the InChIKey of 3,5-bis(hydroxymethyl)-2-methylthiolan-3-ol?
The InChIKey is ADBKCNZCUICVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-5-7(10,4-9)2-6(3-8)11-5/h5-6,8-10H,2-4H2,1H3.
What are the key properties of 3,5-bis(hydroxymethyl)-2-methylthiolan-3-ol?
3,5-bis(hydroxymethyl)-2-methylthiolan-3-ol has a molecular weight of 178.25 g/mol, XLogP of -0.40, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(hydroxymethyl)-2-methylthiolan-3-ol is sourced from PubChem (CID 91562051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).