5-fluoro-3,4-dimethyl-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxane

C22H27FO2S — CID 58178478

IUPAC5-fluoro-3,4-dimethyl-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxane
SMILESCc1ccc(SC2OC(COCc3ccccc3)C(F)C(C)C2C)cc1
InChIInChI=1S/C22H27FO2S/c1-15-9-11-19(12-10-15)26-22-17(3)16(2)21(23)20(25-22)14-24-13-18-7-5-4-6-8-18/h4-12,16-17,20-22H,13-14H2,1-3H3
InChIKeyVAKRYNCQNITFIX-UHFFFAOYSA-N
MW374.52 g/mol
LogP5.64
Rot. Bonds6

About 5-fluoro-3,4-dimethyl-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxane

5-fluoro-3,4-dimethyl-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxane (PubChem CID 58178478) has the molecular formula C22H27FO2S and a molecular weight of 374.52 g/mol. Its IUPAC name is 5-fluoro-3,4-dimethyl-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name5-fluoro-3,4-dimethyl-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxane
PubChem CID58178478
Molecular FormulaC22H27FO2S
Molecular Weight374.52 g/mol
Exact Mass374.17
IUPAC Name5-fluoro-3,4-dimethyl-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxane
SMILESCc1ccc(SC2OC(COCc3ccccc3)C(F)C(C)C2C)cc1
InChIInChI=1S/C22H27FO2S/c1-15-9-11-19(12-10-15)26-22-17(3)16(2)21(23)20(25-22)14-24-13-18-7-5-4-6-8-18/h4-12,16-17,20-22H,13-14H2,1-3H3
InChIKeyVAKRYNCQNITFIX-UHFFFAOYSA-N
XLogP5.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3,4-dimethyl-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxane?
The IUPAC name of 5-fluoro-3,4-dimethyl-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxane (CID 58178478) is 5-fluoro-3,4-dimethyl-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxane.
What is the SMILES notation for 5-fluoro-3,4-dimethyl-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxane?
The canonical SMILES for 5-fluoro-3,4-dimethyl-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxane is Cc1ccc(SC2OC(COCc3ccccc3)C(F)C(C)C2C)cc1.
What is the InChIKey of 5-fluoro-3,4-dimethyl-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxane?
The InChIKey is VAKRYNCQNITFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FO2S/c1-15-9-11-19(12-10-15)26-22-17(3)16(2)21(23)20(25-22)14-24-13-18-7-5-4-6-8-18/h4-12,16-17,20-22H,13-14H2,1-3H3.
What are the key properties of 5-fluoro-3,4-dimethyl-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxane?
5-fluoro-3,4-dimethyl-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxane has a molecular weight of 374.52 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3,4-dimethyl-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 58178478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).