4-fluoro-2-(hydroxymethyl)-4,5-dimethylthiolan-3-ol

C7H13FO2S — CID 72564273

IUPAC4-fluoro-2-(hydroxymethyl)-4,5-dimethylthiolan-3-ol
SMILESCC1SC(CO)C(O)C1(C)F
InChIInChI=1S/C7H13FO2S/c1-4-7(2,8)6(10)5(3-9)11-4/h4-6,9-10H,3H2,1-2H3
InChIKeyODXHHVUBNLIWGL-UHFFFAOYSA-N
MW180.24 g/mol
LogP0.57
Rot. Bonds1

About 4-fluoro-2-(hydroxymethyl)-4,5-dimethylthiolan-3-ol

4-fluoro-2-(hydroxymethyl)-4,5-dimethylthiolan-3-ol (PubChem CID 72564273) has the molecular formula C7H13FO2S and a molecular weight of 180.24 g/mol. Its IUPAC name is 4-fluoro-2-(hydroxymethyl)-4,5-dimethylthiolan-3-ol.

Molecular Properties

Compound Name4-fluoro-2-(hydroxymethyl)-4,5-dimethylthiolan-3-ol
PubChem CID72564273
Molecular FormulaC7H13FO2S
Molecular Weight180.24 g/mol
Exact Mass180.06
IUPAC Name4-fluoro-2-(hydroxymethyl)-4,5-dimethylthiolan-3-ol
SMILESCC1SC(CO)C(O)C1(C)F
InChIInChI=1S/C7H13FO2S/c1-4-7(2,8)6(10)5(3-9)11-4/h4-6,9-10H,3H2,1-2H3
InChIKeyODXHHVUBNLIWGL-UHFFFAOYSA-N
XLogP0.57
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.24
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(hydroxymethyl)-4,5-dimethylthiolan-3-ol?
The IUPAC name of 4-fluoro-2-(hydroxymethyl)-4,5-dimethylthiolan-3-ol (CID 72564273) is 4-fluoro-2-(hydroxymethyl)-4,5-dimethylthiolan-3-ol.
What is the SMILES notation for 4-fluoro-2-(hydroxymethyl)-4,5-dimethylthiolan-3-ol?
The canonical SMILES for 4-fluoro-2-(hydroxymethyl)-4,5-dimethylthiolan-3-ol is CC1SC(CO)C(O)C1(C)F.
What is the InChIKey of 4-fluoro-2-(hydroxymethyl)-4,5-dimethylthiolan-3-ol?
The InChIKey is ODXHHVUBNLIWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13FO2S/c1-4-7(2,8)6(10)5(3-9)11-4/h4-6,9-10H,3H2,1-2H3.
What are the key properties of 4-fluoro-2-(hydroxymethyl)-4,5-dimethylthiolan-3-ol?
4-fluoro-2-(hydroxymethyl)-4,5-dimethylthiolan-3-ol has a molecular weight of 180.24 g/mol, XLogP of 0.57, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(hydroxymethyl)-4,5-dimethylthiolan-3-ol is sourced from PubChem (CID 72564273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).