2,5-dimethyl-1,4-dithiane;2,5-dimethylpyridine;2,5-dimethyl-1,3-thiazole;2-(3-fluoro-4-methylphenyl)-2-hydroxypropanoic acid;2-hydroxy-5-methylbenzaldehyde;5-methyl-1,3-benzodioxole;3-methyloxolane

C49H65FN2O8S3 — CID 161396082

IUPAC2,5-dimethyl-1,4-dithiane;2,5-dimethylpyridine;2,5-dimethyl-1,3-thiazole;2-(3-fluoro-4-methylphenyl)-2-hydroxypropanoic acid;2-hydroxy-5-methylbenzaldehyde;5-methyl-1,3-benzodioxole;3-methyloxolane
SMILESCC1CCOC1.CC1CSC(C)CS1.Cc1ccc(C(C)(O)C(=O)O)cc1F.Cc1ccc(C)nc1.Cc1ccc(O)c(C=O)c1.Cc1ccc2c(c1)OCO2.Cc1cnc(C)s1
InChIInChI=1S/C10H11FO3.2C8H8O2.C7H9N.C6H12S2.C5H7NS.C5H10O/c1-6-3-4-7(5-8(6)11)10(2,14)9(12)13;1-6-2-3-7-8(4-6)10-5-9-7;1-6-2-3-8(10)7(4-6)5-9;1-6-3-4-7(2)8-5-6;1-5-3-8-6(2)4-7-5;1-4-3-6-5(2)7-4;1-5-2-3-6-4-5/h3-5,14H,1-2H3,(H,12,13);2-4H,5H2,1H3;2-5,10H,1H3;3-5H,1-2H3;5-6H,3-4H2,1-2H3;3H,1-2H3;5H,2-4H2,1H3
InChIKeyVTPPSMCKGBNNAX-UHFFFAOYSA-N
MW925.26 g/mol
LogP11.41
Rot. Bonds3

About 2,5-dimethyl-1,4-dithiane;2,5-dimethylpyridine;2,5-dimethyl-1,3-thiazole;2-(3-fluoro-4-methylphenyl)-2-hydroxypropanoic acid;2-hydroxy-5-methylbenzaldehyde;5-methyl-1,3-benzodioxole;3-methyloxolane

2,5-dimethyl-1,4-dithiane;2,5-dimethylpyridine;2,5-dimethyl-1,3-thiazole;2-(3-fluoro-4-methylphenyl)-2-hydroxypropanoic acid;2-hydroxy-5-methylbenzaldehyde;5-methyl-1,3-benzodioxole;3-methyloxolane (PubChem CID 161396082) has the molecular formula C49H65FN2O8S3 and a molecular weight of 925.26 g/mol. Its IUPAC name is 2,5-dimethyl-1,4-dithiane;2,5-dimethylpyridine;2,5-dimethyl-1,3-thiazole;2-(3-fluoro-4-methylphenyl)-2-hydroxypropanoic acid;2-hydroxy-5-methylbenzaldehyde;5-methyl-1,3-benzodioxole;3-methyloxolane.

Molecular Properties

Compound Name2,5-dimethyl-1,4-dithiane;2,5-dimethylpyridine;2,5-dimethyl-1,3-thiazole;2-(3-fluoro-4-methylphenyl)-2-hydroxypropanoic acid;2-hydroxy-5-methylbenzaldehyde;5-methyl-1,3-benzodioxole;3-methyloxolane
PubChem CID161396082
Molecular FormulaC49H65FN2O8S3
Molecular Weight925.26 g/mol
Exact Mass924.39
IUPAC Name2,5-dimethyl-1,4-dithiane;2,5-dimethylpyridine;2,5-dimethyl-1,3-thiazole;2-(3-fluoro-4-methylphenyl)-2-hydroxypropanoic acid;2-hydroxy-5-methylbenzaldehyde;5-methyl-1,3-benzodioxole;3-methyloxolane
SMILESCC1CCOC1.CC1CSC(C)CS1.Cc1ccc(C(C)(O)C(=O)O)cc1F.Cc1ccc(C)nc1.Cc1ccc(O)c(C=O)c1.Cc1ccc2c(c1)OCO2.Cc1cnc(C)s1
InChIInChI=1S/C10H11FO3.2C8H8O2.C7H9N.C6H12S2.C5H7NS.C5H10O/c1-6-3-4-7(5-8(6)11)10(2,14)9(12)13;1-6-2-3-7-8(4-6)10-5-9-7;1-6-2-3-8(10)7(4-6)5-9;1-6-3-4-7(2)8-5-6;1-5-3-8-6(2)4-7-5;1-4-3-6-5(2)7-4;1-5-2-3-6-4-5/h3-5,14H,1-2H3,(H,12,13);2-4H,5H2,1H3;2-5,10H,1H3;3-5H,1-2H3;5-6H,3-4H2,1-2H3;3H,1-2H3;5H,2-4H2,1H3
InChIKeyVTPPSMCKGBNNAX-UHFFFAOYSA-N
XLogP11.41
TPSA148.30 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.26
LogP ≤ 511.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2,5-dimethyl-1,4-dithiane;2,5-dimethylpyridine;2,5-dimethyl-1,3-thiazole;2-(3-fluoro-4-methylphenyl)-2-hydroxypropanoic acid;2-hydroxy-5-methylbenzaldehyde;5-methyl-1,3-benzodioxole;3-methyloxolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1,4-dithiane;2,5-dimethylpyridine;2,5-dimethyl-1,3-thiazole;2-(3-fluoro-4-methylphenyl)-2-hydroxypropanoic acid;2-hydroxy-5-methylbenzaldehyde;5-methyl-1,3-benzodioxole;3-methyloxolane?
The IUPAC name of 2,5-dimethyl-1,4-dithiane;2,5-dimethylpyridine;2,5-dimethyl-1,3-thiazole;2-(3-fluoro-4-methylphenyl)-2-hydroxypropanoic acid;2-hydroxy-5-methylbenzaldehyde;5-methyl-1,3-benzodioxole;3-methyloxolane (CID 161396082) is 2,5-dimethyl-1,4-dithiane;2,5-dimethylpyridine;2,5-dimethyl-1,3-thiazole;2-(3-fluoro-4-methylphenyl)-2-hydroxypropanoic acid;2-hydroxy-5-methylbenzaldehyde;5-methyl-1,3-benzodioxole;3-methyloxolane.
What is the SMILES notation for 2,5-dimethyl-1,4-dithiane;2,5-dimethylpyridine;2,5-dimethyl-1,3-thiazole;2-(3-fluoro-4-methylphenyl)-2-hydroxypropanoic acid;2-hydroxy-5-methylbenzaldehyde;5-methyl-1,3-benzodioxole;3-methyloxolane?
The canonical SMILES for 2,5-dimethyl-1,4-dithiane;2,5-dimethylpyridine;2,5-dimethyl-1,3-thiazole;2-(3-fluoro-4-methylphenyl)-2-hydroxypropanoic acid;2-hydroxy-5-methylbenzaldehyde;5-methyl-1,3-benzodioxole;3-methyloxolane is CC1CCOC1.CC1CSC(C)CS1.Cc1ccc(C(C)(O)C(=O)O)cc1F.Cc1ccc(C)nc1.Cc1ccc(O)c(C=O)c1.Cc1ccc2c(c1)OCO2.Cc1cnc(C)s1.
What is the InChIKey of 2,5-dimethyl-1,4-dithiane;2,5-dimethylpyridine;2,5-dimethyl-1,3-thiazole;2-(3-fluoro-4-methylphenyl)-2-hydroxypropanoic acid;2-hydroxy-5-methylbenzaldehyde;5-methyl-1,3-benzodioxole;3-methyloxolane?
The InChIKey is VTPPSMCKGBNNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO3.2C8H8O2.C7H9N.C6H12S2.C5H7NS.C5H10O/c1-6-3-4-7(5-8(6)11)10(2,14)9(12)13;1-6-2-3-7-8(4-6)10-5-9-7;1-6-2-3-8(10)7(4-6)5-9;1-6-3-4-7(2)8-5-6;1-5-3-8-6(2)4-7-5;1-4-3-6-5(2)7-4;1-5-2-3-6-4-5/h3-5,14H,1-2H3,(H,12,13);2-4H,5H2,1H3;2-5,10H,1H3;3-5H,1-2H3;5-6H,3-4H2,1-2H3;3H,1-2H3;5H,2-4H2,1H3.
What are the key properties of 2,5-dimethyl-1,4-dithiane;2,5-dimethylpyridine;2,5-dimethyl-1,3-thiazole;2-(3-fluoro-4-methylphenyl)-2-hydroxypropanoic acid;2-hydroxy-5-methylbenzaldehyde;5-methyl-1,3-benzodioxole;3-methyloxolane?
2,5-dimethyl-1,4-dithiane;2,5-dimethylpyridine;2,5-dimethyl-1,3-thiazole;2-(3-fluoro-4-methylphenyl)-2-hydroxypropanoic acid;2-hydroxy-5-methylbenzaldehyde;5-methyl-1,3-benzodioxole;3-methyloxolane has a molecular weight of 925.26 g/mol, XLogP of 11.41, 3 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1,4-dithiane;2,5-dimethylpyridine;2,5-dimethyl-1,3-thiazole;2-(3-fluoro-4-methylphenyl)-2-hydroxypropanoic acid;2-hydroxy-5-methylbenzaldehyde;5-methyl-1,3-benzodioxole;3-methyloxolane is sourced from PubChem (CID 161396082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).