2-(hydroxymethyl)-3,6-dimethylthian-4-ol

C8H16O2S — CID 143617465

IUPAC2-(hydroxymethyl)-3,6-dimethylthian-4-ol
SMILESCC1CC(O)C(C)C(CO)S1
InChIInChI=1S/C8H16O2S/c1-5-3-7(10)6(2)8(4-9)11-5/h5-10H,3-4H2,1-2H3
InChIKeyWCPKRCSZLJRWOF-UHFFFAOYSA-N
MW176.28 g/mol
LogP0.87
Rot. Bonds1

About 2-(hydroxymethyl)-3,6-dimethylthian-4-ol

2-(hydroxymethyl)-3,6-dimethylthian-4-ol (PubChem CID 143617465) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3,6-dimethylthian-4-ol.

Molecular Properties

Compound Name2-(hydroxymethyl)-3,6-dimethylthian-4-ol
PubChem CID143617465
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Name2-(hydroxymethyl)-3,6-dimethylthian-4-ol
SMILESCC1CC(O)C(C)C(CO)S1
InChIInChI=1S/C8H16O2S/c1-5-3-7(10)6(2)8(4-9)11-5/h5-10H,3-4H2,1-2H3
InChIKeyWCPKRCSZLJRWOF-UHFFFAOYSA-N
XLogP0.87
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;6-(hydroxymethyl)-2-methyloxane-3,4-diol
CID 143276488
actinium;5-(hydroxymethyl)-3-methylcyclohexane-1,2,4-triol
CID 59933789
(3S,6S)-2-(hydroxymethyl)-6-sulfanylthiane-3,4-diol
CID 144617204
(1S,2S,3R,4S,5R)-4-methylcyclohexane-1,2,3,5-tetrol
CID 143582026
6-ethyl-2,3-dimethylthian-4-ol
CID 3430060
2-(hydroxymethyl)thiane-3,5-diol
CID 130152138
2-ethyl-5-methylthiolane-3-thiol
CID 22572183
trans-(1R,3R)-2-methyl-5-propan-2-ylcyclohexane-1,3-diol
CID 6431599
(2S,3S,4S,5S)-5-(hydroxymethyl)thiolane-2,3,4-triol
CID 57056328
ethane;5-ethyl-2,3-dimethylcyclohexane-1,4-diol
CID 91133722
6-(hydroxymethyl)-2-methylsulfanyloxane-3,4-diol
CID 123678113
(2S,3S,4S,6R)-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol
CID 93090180

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3,6-dimethylthian-4-ol?
The IUPAC name of 2-(hydroxymethyl)-3,6-dimethylthian-4-ol (CID 143617465) is 2-(hydroxymethyl)-3,6-dimethylthian-4-ol.
What is the SMILES notation for 2-(hydroxymethyl)-3,6-dimethylthian-4-ol?
The canonical SMILES for 2-(hydroxymethyl)-3,6-dimethylthian-4-ol is CC1CC(O)C(C)C(CO)S1.
What is the InChIKey of 2-(hydroxymethyl)-3,6-dimethylthian-4-ol?
The InChIKey is WCPKRCSZLJRWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-5-3-7(10)6(2)8(4-9)11-5/h5-10H,3-4H2,1-2H3.
What are the key properties of 2-(hydroxymethyl)-3,6-dimethylthian-4-ol?
2-(hydroxymethyl)-3,6-dimethylthian-4-ol has a molecular weight of 176.28 g/mol, XLogP of 0.87, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3,6-dimethylthian-4-ol is sourced from PubChem (CID 143617465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).