[3-fluoro-4,5-dimethyl-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate

C20H29FO3S — CID 58178560

IUPAC[3-fluoro-4,5-dimethyl-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCc1ccc(SC2OC(COC(=O)C(C)(C)C)C(F)C(C)C2C)cc1
InChIInChI=1S/C20H29FO3S/c1-12-7-9-15(10-8-12)25-18-14(3)13(2)17(21)16(24-18)11-23-19(22)20(4,5)6/h7-10,13-14,16-18H,11H2,1-6H3
InChIKeyMIGBZIYMEORWID-UHFFFAOYSA-N
MW368.51 g/mol
LogP5.01
Rot. Bonds4

About [3-fluoro-4,5-dimethyl-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate

[3-fluoro-4,5-dimethyl-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 58178560) has the molecular formula C20H29FO3S and a molecular weight of 368.51 g/mol. Its IUPAC name is [3-fluoro-4,5-dimethyl-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-fluoro-4,5-dimethyl-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID58178560
Molecular FormulaC20H29FO3S
Molecular Weight368.51 g/mol
Exact Mass368.18
IUPAC Name[3-fluoro-4,5-dimethyl-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCc1ccc(SC2OC(COC(=O)C(C)(C)C)C(F)C(C)C2C)cc1
InChIInChI=1S/C20H29FO3S/c1-12-7-9-15(10-8-12)25-18-14(3)13(2)17(21)16(24-18)11-23-19(22)20(4,5)6/h7-10,13-14,16-18H,11H2,1-6H3
InChIKeyMIGBZIYMEORWID-UHFFFAOYSA-N
XLogP5.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.51
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4,5-dimethyl-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [3-fluoro-4,5-dimethyl-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate (CID 58178560) is [3-fluoro-4,5-dimethyl-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [3-fluoro-4,5-dimethyl-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [3-fluoro-4,5-dimethyl-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate is Cc1ccc(SC2OC(COC(=O)C(C)(C)C)C(F)C(C)C2C)cc1.
What is the InChIKey of [3-fluoro-4,5-dimethyl-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is MIGBZIYMEORWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FO3S/c1-12-7-9-15(10-8-12)25-18-14(3)13(2)17(21)16(24-18)11-23-19(22)20(4,5)6/h7-10,13-14,16-18H,11H2,1-6H3.
What are the key properties of [3-fluoro-4,5-dimethyl-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate?
[3-fluoro-4,5-dimethyl-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 368.51 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4,5-dimethyl-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 58178560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).