3-(furan-3-ylmethyl)-5,5-dimethylthian-3-ol

C12H18O2S — CID 83173181

IUPAC3-(furan-3-ylmethyl)-5,5-dimethylthian-3-ol
SMILESCC1(C)CSCC(O)(Cc2ccoc2)C1
InChIInChI=1S/C12H18O2S/c1-11(2)7-12(13,9-15-8-11)5-10-3-4-14-6-10/h3-4,6,13H,5,7-9H2,1-2H3
InChIKeyZQKNAJVBRCQADB-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.72
Rot. Bonds2

About 3-(furan-3-ylmethyl)-5,5-dimethylthian-3-ol

3-(furan-3-ylmethyl)-5,5-dimethylthian-3-ol (PubChem CID 83173181) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is 3-(furan-3-ylmethyl)-5,5-dimethylthian-3-ol.

Molecular Properties

Compound Name3-(furan-3-ylmethyl)-5,5-dimethylthian-3-ol
PubChem CID83173181
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name3-(furan-3-ylmethyl)-5,5-dimethylthian-3-ol
SMILESCC1(C)CSCC(O)(Cc2ccoc2)C1
InChIInChI=1S/C12H18O2S/c1-11(2)7-12(13,9-15-8-11)5-10-3-4-14-6-10/h3-4,6,13H,5,7-9H2,1-2H3
InChIKeyZQKNAJVBRCQADB-UHFFFAOYSA-N
XLogP2.72
TPSA33.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-3-ylmethyl)-5,5-dimethylthian-3-ol?
The IUPAC name of 3-(furan-3-ylmethyl)-5,5-dimethylthian-3-ol (CID 83173181) is 3-(furan-3-ylmethyl)-5,5-dimethylthian-3-ol.
What is the SMILES notation for 3-(furan-3-ylmethyl)-5,5-dimethylthian-3-ol?
The canonical SMILES for 3-(furan-3-ylmethyl)-5,5-dimethylthian-3-ol is CC1(C)CSCC(O)(Cc2ccoc2)C1.
What is the InChIKey of 3-(furan-3-ylmethyl)-5,5-dimethylthian-3-ol?
The InChIKey is ZQKNAJVBRCQADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-11(2)7-12(13,9-15-8-11)5-10-3-4-14-6-10/h3-4,6,13H,5,7-9H2,1-2H3.
What are the key properties of 3-(furan-3-ylmethyl)-5,5-dimethylthian-3-ol?
3-(furan-3-ylmethyl)-5,5-dimethylthian-3-ol has a molecular weight of 226.34 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-3-ylmethyl)-5,5-dimethylthian-3-ol is sourced from PubChem (CID 83173181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).