(3R)-5-(4-chloro-2-methylsulfanylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid

C15H18ClF3O3S — CID 68828116

IUPAC(3R)-5-(4-chloro-2-methylsulfanylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid
SMILESCSc1cc(Cl)ccc1C(C)(C)C[C@@](O)(CC(=O)O)C(F)(F)F
InChIInChI=1S/C15H18ClF3O3S/c1-13(2,10-5-4-9(16)6-11(10)23-3)8-14(22,7-12(20)21)15(17,18)19/h4-6,22H,7-8H2,1-3H3,(H,20,21)/t14-/m0/s1
InChIKeyZMSNYVFYNSYCOC-AWEZNQCLSA-N
MW370.82 g/mol
LogP4.50
Rot. Bonds6

About (3R)-5-(4-chloro-2-methylsulfanylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid

(3R)-5-(4-chloro-2-methylsulfanylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid (PubChem CID 68828116) has the molecular formula C15H18ClF3O3S and a molecular weight of 370.82 g/mol. Its IUPAC name is (3R)-5-(4-chloro-2-methylsulfanylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid.

Molecular Properties

Compound Name(3R)-5-(4-chloro-2-methylsulfanylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid
PubChem CID68828116
Molecular FormulaC15H18ClF3O3S
Molecular Weight370.82 g/mol
Exact Mass370.06
IUPAC Name(3R)-5-(4-chloro-2-methylsulfanylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid
SMILESCSc1cc(Cl)ccc1C(C)(C)C[C@@](O)(CC(=O)O)C(F)(F)F
InChIInChI=1S/C15H18ClF3O3S/c1-13(2,10-5-4-9(16)6-11(10)23-3)8-14(22,7-12(20)21)15(17,18)19/h4-6,22H,7-8H2,1-3H3,(H,20,21)/t14-/m0/s1
InChIKeyZMSNYVFYNSYCOC-AWEZNQCLSA-N
XLogP4.50
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.82
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R)-5-(4-chloro-2-methylsulfanylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid 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

(3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid
CID 58509551
3-(2-chloro-3,4-difluorophenyl)-3-methylbutanoic acid
CID 117374834
3-[4-(4-chlorophenoxy)-2-fluorophenyl]-3-hydroxybutanoic acid
CID 70607087
(1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;(3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid;5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid
CID 159888226
3-(5-chloro-2-fluoro-N-methylanilino)-3-methylbutanoic acid
CID 117042364
4-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66002615
3-(5-chloro-2-fluoroanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643930
methyl (3R)-5-(5-fluoro-2-methoxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate
CID 23584372
3-(7-chloro-3-methoxynaphthalen-2-yl)-3-methylbutanoic acid
CID 117472695
3-methyl-3-(2,4,5-trifluorophenyl)butanoic acid
CID 103304887
3-(2,5-difluorophenyl)-3-hydroxy-5-methylhexanoic acid
CID 82049628
3-(4-fluoro-3-methylphenyl)-3-methylpentanedioic acid
CID 82131952

Frequently Asked Questions

What is the IUPAC name of (3R)-5-(4-chloro-2-methylsulfanylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid?
The IUPAC name of (3R)-5-(4-chloro-2-methylsulfanylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid (CID 68828116) is (3R)-5-(4-chloro-2-methylsulfanylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid.
What is the SMILES notation for (3R)-5-(4-chloro-2-methylsulfanylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid?
The canonical SMILES for (3R)-5-(4-chloro-2-methylsulfanylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid is CSc1cc(Cl)ccc1C(C)(C)C[C@@](O)(CC(=O)O)C(F)(F)F.
What is the InChIKey of (3R)-5-(4-chloro-2-methylsulfanylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid?
The InChIKey is ZMSNYVFYNSYCOC-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H18ClF3O3S/c1-13(2,10-5-4-9(16)6-11(10)23-3)8-14(22,7-12(20)21)15(17,18)19/h4-6,22H,7-8H2,1-3H3,(H,20,21)/t14-/m0/s1.
What are the key properties of (3R)-5-(4-chloro-2-methylsulfanylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid?
(3R)-5-(4-chloro-2-methylsulfanylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid has a molecular weight of 370.82 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-(4-chloro-2-methylsulfanylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid is sourced from PubChem (CID 68828116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).