4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfanyl]-3-hydroxybutanoic acid

C21H21FO3S — CID 19786953

IUPAC4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfanyl]-3-hydroxybutanoic acid
SMILESCc1cc(C)c(C#CSCC(O)CC(=O)O)c(-c2ccc(F)c(C)c2)c1
InChIInChI=1S/C21H21FO3S/c1-13-8-14(2)18(6-7-26-12-17(23)11-21(24)25)19(9-13)16-4-5-20(22)15(3)10-16/h4-5,8-10,17,23H,11-12H2,1-3H3,(H,24,25)
InChIKeyJSCHLWCQAYJZOQ-UHFFFAOYSA-N
MW372.46 g/mol
LogP4.30
Rot. Bonds5

About 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfanyl]-3-hydroxybutanoic acid

4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfanyl]-3-hydroxybutanoic acid (PubChem CID 19786953) has the molecular formula C21H21FO3S and a molecular weight of 372.46 g/mol. Its IUPAC name is 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfanyl]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfanyl]-3-hydroxybutanoic acid
PubChem CID19786953
Molecular FormulaC21H21FO3S
Molecular Weight372.46 g/mol
Exact Mass372.12
IUPAC Name4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfanyl]-3-hydroxybutanoic acid
SMILESCc1cc(C)c(C#CSCC(O)CC(=O)O)c(-c2ccc(F)c(C)c2)c1
InChIInChI=1S/C21H21FO3S/c1-13-8-14(2)18(6-7-26-12-17(23)11-21(24)25)19(9-13)16-4-5-20(22)15(3)10-16/h4-5,8-10,17,23H,11-12H2,1-3H3,(H,24,25)
InChIKeyJSCHLWCQAYJZOQ-UHFFFAOYSA-N
XLogP4.30
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfanyl]-3-hydroxybutanoic acid
CID 9864270
4-[2-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfinyl]-3-hydroxybutanoic acid
CID 19786951
4-[2-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfonyl]-3-hydroxybutanoic acid
CID 19786952
3-[Tert-butyl(diphenyl)silyl]oxy-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfanyl]butanoic acid
CID 19786955
4-[(S)-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfinyl]-3-oxobutanoic acid
CID 54041738
4-[2-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfinyl]-3-oxobutanoic acid
CID 54041739
(3S)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfonyl]-3-hydroxybutanoic acid
CID 54111387
(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfanyl]butanoic acid
CID 54446435
4-[2-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfonyl]-3-oxobutanoic acid
CID 57068209
(3S)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfinyl]-3-hydroxybutanoic acid
CID 67878220
Methyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-oxobutanoate
CID 70517292
Methyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-hydroxybutanoate
CID 70517793

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfanyl]-3-hydroxybutanoic acid?
The IUPAC name of 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfanyl]-3-hydroxybutanoic acid (CID 19786953) is 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfanyl]-3-hydroxybutanoic acid.
What is the SMILES notation for 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfanyl]-3-hydroxybutanoic acid?
The canonical SMILES for 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfanyl]-3-hydroxybutanoic acid is Cc1cc(C)c(C#CSCC(O)CC(=O)O)c(-c2ccc(F)c(C)c2)c1.
What is the InChIKey of 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfanyl]-3-hydroxybutanoic acid?
The InChIKey is JSCHLWCQAYJZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FO3S/c1-13-8-14(2)18(6-7-26-12-17(23)11-21(24)25)19(9-13)16-4-5-20(22)15(3)10-16/h4-5,8-10,17,23H,11-12H2,1-3H3,(H,24,25).
What are the key properties of 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfanyl]-3-hydroxybutanoic acid?
4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfanyl]-3-hydroxybutanoic acid has a molecular weight of 372.46 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfanyl]-3-hydroxybutanoic acid is sourced from PubChem (CID 19786953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).