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

C21H21FO4S — CID 67878220

IUPAC(3S)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfinyl]-3-hydroxybutanoic acid
SMILESCc1cc(C)c(C#CS(=O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)c(C)c2)c1
InChIInChI=1S/C21H21FO4S/c1-13-8-14(2)18(6-7-27(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)/t17-,27?/m0/s1
InChIKeyYDBVRGPZGPYHDS-OIGLVOGNSA-N
MW388.46 g/mol
LogP3.31
Rot. Bonds5

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

(3S)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfinyl]-3-hydroxybutanoic acid (PubChem CID 67878220) has the molecular formula C21H21FO4S and a molecular weight of 388.46 g/mol. Its IUPAC name is (3S)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfinyl]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(3S)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfinyl]-3-hydroxybutanoic acid
PubChem CID67878220
Molecular FormulaC21H21FO4S
Molecular Weight388.46 g/mol
Exact Mass388.11
IUPAC Name(3S)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfinyl]-3-hydroxybutanoic acid
SMILESCc1cc(C)c(C#CS(=O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)c(C)c2)c1
InChIInChI=1S/C21H21FO4S/c1-13-8-14(2)18(6-7-27(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)/t17-,27?/m0/s1
InChIKeyYDBVRGPZGPYHDS-OIGLVOGNSA-N
XLogP3.31
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfinyl]-3-hydroxybutanoic acid?
The IUPAC name of (3S)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfinyl]-3-hydroxybutanoic acid (CID 67878220) is (3S)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfinyl]-3-hydroxybutanoic acid.
What is the SMILES notation for (3S)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfinyl]-3-hydroxybutanoic acid?
The canonical SMILES for (3S)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfinyl]-3-hydroxybutanoic acid is Cc1cc(C)c(C#CS(=O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)c(C)c2)c1.
What is the InChIKey of (3S)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfinyl]-3-hydroxybutanoic acid?
The InChIKey is YDBVRGPZGPYHDS-OIGLVOGNSA-N. The full InChI is InChI=1S/C21H21FO4S/c1-13-8-14(2)18(6-7-27(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)/t17-,27?/m0/s1.
What are the key properties of (3S)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfinyl]-3-hydroxybutanoic acid?
(3S)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfinyl]-3-hydroxybutanoic acid has a molecular weight of 388.46 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfinyl]-3-hydroxybutanoic acid is sourced from PubChem (CID 67878220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).