3-(hydroxymethyl)-5,5-dimethylthian-3-ol

C8H16O2S — CID 82713156

IUPAC3-(hydroxymethyl)-5,5-dimethylthian-3-ol
SMILESCC1(C)CSCC(O)(CO)C1
InChIInChI=1S/C8H16O2S/c1-7(2)3-8(10,4-9)6-11-5-7/h9-10H,3-6H2,1-2H3
InChIKeyISRRMUMJADMPBK-UHFFFAOYSA-N
MW176.28 g/mol
LogP0.87
Rot. Bonds1

About 3-(hydroxymethyl)-5,5-dimethylthian-3-ol

3-(hydroxymethyl)-5,5-dimethylthian-3-ol (PubChem CID 82713156) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is 3-(hydroxymethyl)-5,5-dimethylthian-3-ol.

Molecular Properties

Compound Name3-(hydroxymethyl)-5,5-dimethylthian-3-ol
PubChem CID82713156
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Name3-(hydroxymethyl)-5,5-dimethylthian-3-ol
SMILESCC1(C)CSCC(O)(CO)C1
InChIInChI=1S/C8H16O2S/c1-7(2)3-8(10,4-9)6-11-5-7/h9-10H,3-6H2,1-2H3
InChIKeyISRRMUMJADMPBK-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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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-5,5-dimethylthian-3-ol?
The IUPAC name of 3-(hydroxymethyl)-5,5-dimethylthian-3-ol (CID 82713156) is 3-(hydroxymethyl)-5,5-dimethylthian-3-ol.
What is the SMILES notation for 3-(hydroxymethyl)-5,5-dimethylthian-3-ol?
The canonical SMILES for 3-(hydroxymethyl)-5,5-dimethylthian-3-ol is CC1(C)CSCC(O)(CO)C1.
What is the InChIKey of 3-(hydroxymethyl)-5,5-dimethylthian-3-ol?
The InChIKey is ISRRMUMJADMPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-7(2)3-8(10,4-9)6-11-5-7/h9-10H,3-6H2,1-2H3.
What are the key properties of 3-(hydroxymethyl)-5,5-dimethylthian-3-ol?
3-(hydroxymethyl)-5,5-dimethylthian-3-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 3-(hydroxymethyl)-5,5-dimethylthian-3-ol is sourced from PubChem (CID 82713156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).