(3-fluorophenyl)-[6-(4-methylsulfanylphenyl)-1,3-benzodioxol-5-yl]methanol

C21H17FO3S — CID 11222398

IUPAC(3-fluorophenyl)-[6-(4-methylsulfanylphenyl)-1,3-benzodioxol-5-yl]methanol
SMILESCSc1ccc(-c2cc3c(cc2C(O)c2cccc(F)c2)OCO3)cc1
InChIInChI=1S/C21H17FO3S/c1-26-16-7-5-13(6-8-16)17-10-19-20(25-12-24-19)11-18(17)21(23)14-3-2-4-15(22)9-14/h2-11,21,23H,12H2,1H3
InChIKeyYBPHSSZPAXRFCN-UHFFFAOYSA-N
MW368.43 g/mol
LogP5.03
Rot. Bonds4

About (3-fluorophenyl)-[6-(4-methylsulfanylphenyl)-1,3-benzodioxol-5-yl]methanol

(3-fluorophenyl)-[6-(4-methylsulfanylphenyl)-1,3-benzodioxol-5-yl]methanol (PubChem CID 11222398) has the molecular formula C21H17FO3S and a molecular weight of 368.43 g/mol. Its IUPAC name is (3-fluorophenyl)-[6-(4-methylsulfanylphenyl)-1,3-benzodioxol-5-yl]methanol.

Molecular Properties

Compound Name(3-fluorophenyl)-[6-(4-methylsulfanylphenyl)-1,3-benzodioxol-5-yl]methanol
PubChem CID11222398
Molecular FormulaC21H17FO3S
Molecular Weight368.43 g/mol
Exact Mass368.09
IUPAC Name(3-fluorophenyl)-[6-(4-methylsulfanylphenyl)-1,3-benzodioxol-5-yl]methanol
SMILESCSc1ccc(-c2cc3c(cc2C(O)c2cccc(F)c2)OCO3)cc1
InChIInChI=1S/C21H17FO3S/c1-26-16-7-5-13(6-8-16)17-10-19-20(25-12-24-19)11-18(17)21(23)14-3-2-4-15(22)9-14/h2-11,21,23H,12H2,1H3
InChIKeyYBPHSSZPAXRFCN-UHFFFAOYSA-N
XLogP5.03
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.43
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-[6-(4-methylsulfanylphenyl)-1,3-benzodioxol-5-yl]methanol?
The IUPAC name of (3-fluorophenyl)-[6-(4-methylsulfanylphenyl)-1,3-benzodioxol-5-yl]methanol (CID 11222398) is (3-fluorophenyl)-[6-(4-methylsulfanylphenyl)-1,3-benzodioxol-5-yl]methanol.
What is the SMILES notation for (3-fluorophenyl)-[6-(4-methylsulfanylphenyl)-1,3-benzodioxol-5-yl]methanol?
The canonical SMILES for (3-fluorophenyl)-[6-(4-methylsulfanylphenyl)-1,3-benzodioxol-5-yl]methanol is CSc1ccc(-c2cc3c(cc2C(O)c2cccc(F)c2)OCO3)cc1.
What is the InChIKey of (3-fluorophenyl)-[6-(4-methylsulfanylphenyl)-1,3-benzodioxol-5-yl]methanol?
The InChIKey is YBPHSSZPAXRFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FO3S/c1-26-16-7-5-13(6-8-16)17-10-19-20(25-12-24-19)11-18(17)21(23)14-3-2-4-15(22)9-14/h2-11,21,23H,12H2,1H3.
What are the key properties of (3-fluorophenyl)-[6-(4-methylsulfanylphenyl)-1,3-benzodioxol-5-yl]methanol?
(3-fluorophenyl)-[6-(4-methylsulfanylphenyl)-1,3-benzodioxol-5-yl]methanol has a molecular weight of 368.43 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-[6-(4-methylsulfanylphenyl)-1,3-benzodioxol-5-yl]methanol is sourced from PubChem (CID 11222398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).