(1R,3S)-4-fluoro-3-(hydroxymethyl)-7-methylsulfanyl-2,3-dihydro-1H-inden-1-ol

C11H13FO2S — CID 122506275

IUPAC(1R,3S)-4-fluoro-3-(hydroxymethyl)-7-methylsulfanyl-2,3-dihydro-1H-inden-1-ol
SMILESCSc1ccc(F)c2c1[C@H](O)C[C@@H]2CO
InChIInChI=1S/C11H13FO2S/c1-15-9-3-2-7(12)10-6(5-13)4-8(14)11(9)10/h2-3,6,8,13-14H,4-5H2,1H3/t6-,8-/m1/s1
InChIKeyPRJITBCHEHIFGH-HTRCEHHLSA-N
MW228.29 g/mol
LogP2.06
Rot. Bonds2

About (1R,3S)-4-fluoro-3-(hydroxymethyl)-7-methylsulfanyl-2,3-dihydro-1H-inden-1-ol

(1R,3S)-4-fluoro-3-(hydroxymethyl)-7-methylsulfanyl-2,3-dihydro-1H-inden-1-ol (PubChem CID 122506275) has the molecular formula C11H13FO2S and a molecular weight of 228.29 g/mol. Its IUPAC name is (1R,3S)-4-fluoro-3-(hydroxymethyl)-7-methylsulfanyl-2,3-dihydro-1H-inden-1-ol.

Molecular Properties

Compound Name(1R,3S)-4-fluoro-3-(hydroxymethyl)-7-methylsulfanyl-2,3-dihydro-1H-inden-1-ol
PubChem CID122506275
Molecular FormulaC11H13FO2S
Molecular Weight228.29 g/mol
Exact Mass228.06
IUPAC Name(1R,3S)-4-fluoro-3-(hydroxymethyl)-7-methylsulfanyl-2,3-dihydro-1H-inden-1-ol
SMILESCSc1ccc(F)c2c1[C@H](O)C[C@@H]2CO
InChIInChI=1S/C11H13FO2S/c1-15-9-3-2-7(12)10-6(5-13)4-8(14)11(9)10/h2-3,6,8,13-14H,4-5H2,1H3/t6-,8-/m1/s1
InChIKeyPRJITBCHEHIFGH-HTRCEHHLSA-N
XLogP2.06
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-4-fluoro-3-(hydroxymethyl)-7-methylsulfanyl-2,3-dihydro-1H-inden-1-ol?
The IUPAC name of (1R,3S)-4-fluoro-3-(hydroxymethyl)-7-methylsulfanyl-2,3-dihydro-1H-inden-1-ol (CID 122506275) is (1R,3S)-4-fluoro-3-(hydroxymethyl)-7-methylsulfanyl-2,3-dihydro-1H-inden-1-ol.
What is the SMILES notation for (1R,3S)-4-fluoro-3-(hydroxymethyl)-7-methylsulfanyl-2,3-dihydro-1H-inden-1-ol?
The canonical SMILES for (1R,3S)-4-fluoro-3-(hydroxymethyl)-7-methylsulfanyl-2,3-dihydro-1H-inden-1-ol is CSc1ccc(F)c2c1[C@H](O)C[C@@H]2CO.
What is the InChIKey of (1R,3S)-4-fluoro-3-(hydroxymethyl)-7-methylsulfanyl-2,3-dihydro-1H-inden-1-ol?
The InChIKey is PRJITBCHEHIFGH-HTRCEHHLSA-N. The full InChI is InChI=1S/C11H13FO2S/c1-15-9-3-2-7(12)10-6(5-13)4-8(14)11(9)10/h2-3,6,8,13-14H,4-5H2,1H3/t6-,8-/m1/s1.
What are the key properties of (1R,3S)-4-fluoro-3-(hydroxymethyl)-7-methylsulfanyl-2,3-dihydro-1H-inden-1-ol?
(1R,3S)-4-fluoro-3-(hydroxymethyl)-7-methylsulfanyl-2,3-dihydro-1H-inden-1-ol has a molecular weight of 228.29 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-4-fluoro-3-(hydroxymethyl)-7-methylsulfanyl-2,3-dihydro-1H-inden-1-ol is sourced from PubChem (CID 122506275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).