3,5-dimethylbenzoic acid;ethane;(4-fluoro-5-hydroxythiolan-2-yl)methyl 3,5-dimethylbenzoate

C25H33FO5S — CID 144573127

IUPAC3,5-dimethylbenzoic acid;ethane;(4-fluoro-5-hydroxythiolan-2-yl)methyl 3,5-dimethylbenzoate
SMILESCC.Cc1cc(C)cc(C(=O)O)c1.Cc1cc(C)cc(C(=O)OCC2CC(F)C(O)S2)c1
InChIInChI=1S/C14H17FO3S.C9H10O2.C2H6/c1-8-3-9(2)5-10(4-8)13(16)18-7-11-6-12(15)14(17)19-11;1-6-3-7(2)5-8(4-6)9(10)11;1-2/h3-5,11-12,14,17H,6-7H2,1-2H3;3-5H,1-2H3,(H,10,11);1-2H3
InChIKeyBGVSIAHYWGGGFB-UHFFFAOYSA-N
MW464.60 g/mol
LogP5.65
Rot. Bonds4

About 3,5-dimethylbenzoic acid;ethane;(4-fluoro-5-hydroxythiolan-2-yl)methyl 3,5-dimethylbenzoate

3,5-dimethylbenzoic acid;ethane;(4-fluoro-5-hydroxythiolan-2-yl)methyl 3,5-dimethylbenzoate (PubChem CID 144573127) has the molecular formula C25H33FO5S and a molecular weight of 464.60 g/mol. Its IUPAC name is 3,5-dimethylbenzoic acid;ethane;(4-fluoro-5-hydroxythiolan-2-yl)methyl 3,5-dimethylbenzoate.

Molecular Properties

Compound Name3,5-dimethylbenzoic acid;ethane;(4-fluoro-5-hydroxythiolan-2-yl)methyl 3,5-dimethylbenzoate
PubChem CID144573127
Molecular FormulaC25H33FO5S
Molecular Weight464.60 g/mol
Exact Mass464.20
IUPAC Name3,5-dimethylbenzoic acid;ethane;(4-fluoro-5-hydroxythiolan-2-yl)methyl 3,5-dimethylbenzoate
SMILESCC.Cc1cc(C)cc(C(=O)O)c1.Cc1cc(C)cc(C(=O)OCC2CC(F)C(O)S2)c1
InChIInChI=1S/C14H17FO3S.C9H10O2.C2H6/c1-8-3-9(2)5-10(4-8)13(16)18-7-11-6-12(15)14(17)19-11;1-6-3-7(2)5-8(4-6)9(10)11;1-2/h3-5,11-12,14,17H,6-7H2,1-2H3;3-5H,1-2H3,(H,10,11);1-2H3
InChIKeyBGVSIAHYWGGGFB-UHFFFAOYSA-N
XLogP5.65
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.60
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3,5-dimethylbenzoic acid;ethane;(4-fluoro-5-hydroxythiolan-2-yl)methyl 3,5-dimethylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-fluoro-5-hydroxythiolan-2-yl)methyl 3,5-dimethylbenzoate
CID 144573128
(4-fluoro-5-hydroxythiolan-2-yl)methyl 4-phenylbenzoate;4-phenylbenzoic acid
CID 144573268
3-methoxycarbonyl-5-methylbenzoic acid
CID 7210836
(5-oxopyrrolidin-2-yl)methyl 3-fluoro-5-methylbenzoate
CID 75494429
[(2R,4S)-5-hydroxy-4-phenylmethoxycarbonyloxythiolan-2-yl]methyl benzoate
CID 144905604
benzyl 3,5-dimethylbenzoate
CID 54359872
[2-(dimethylamino)-2-methylpropyl] 3,5-dimethylbenzoate
CID 71391256
(3,5-dimethylbenzoyl) 3,5-dimethylbenzoate
CID 11780991
3-(bromomethyl)-5-ethoxycarbonylbenzoic acid
CID 69129934
[(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 3,5-dimethylbenzoate
CID 97047531
[(2R,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]thiolan-2-yl]methyl 4-methylbenzoate
CID 118108788
[2-(3,5-dimethylbenzoyl)oxy-2,3-dimethylbut-3-enyl] 3,5-dimethylbenzoate
CID 132942251

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethylbenzoic acid;ethane;(4-fluoro-5-hydroxythiolan-2-yl)methyl 3,5-dimethylbenzoate?
The IUPAC name of 3,5-dimethylbenzoic acid;ethane;(4-fluoro-5-hydroxythiolan-2-yl)methyl 3,5-dimethylbenzoate (CID 144573127) is 3,5-dimethylbenzoic acid;ethane;(4-fluoro-5-hydroxythiolan-2-yl)methyl 3,5-dimethylbenzoate.
What is the SMILES notation for 3,5-dimethylbenzoic acid;ethane;(4-fluoro-5-hydroxythiolan-2-yl)methyl 3,5-dimethylbenzoate?
The canonical SMILES for 3,5-dimethylbenzoic acid;ethane;(4-fluoro-5-hydroxythiolan-2-yl)methyl 3,5-dimethylbenzoate is CC.Cc1cc(C)cc(C(=O)O)c1.Cc1cc(C)cc(C(=O)OCC2CC(F)C(O)S2)c1.
What is the InChIKey of 3,5-dimethylbenzoic acid;ethane;(4-fluoro-5-hydroxythiolan-2-yl)methyl 3,5-dimethylbenzoate?
The InChIKey is BGVSIAHYWGGGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO3S.C9H10O2.C2H6/c1-8-3-9(2)5-10(4-8)13(16)18-7-11-6-12(15)14(17)19-11;1-6-3-7(2)5-8(4-6)9(10)11;1-2/h3-5,11-12,14,17H,6-7H2,1-2H3;3-5H,1-2H3,(H,10,11);1-2H3.
What are the key properties of 3,5-dimethylbenzoic acid;ethane;(4-fluoro-5-hydroxythiolan-2-yl)methyl 3,5-dimethylbenzoate?
3,5-dimethylbenzoic acid;ethane;(4-fluoro-5-hydroxythiolan-2-yl)methyl 3,5-dimethylbenzoate has a molecular weight of 464.60 g/mol, XLogP of 5.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethylbenzoic acid;ethane;(4-fluoro-5-hydroxythiolan-2-yl)methyl 3,5-dimethylbenzoate is sourced from PubChem (CID 144573127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).