S-[3,4-dihydroxy-4-[2-methyl-4-(trifluoromethyl)phenyl]butyl] ethanethioate

C14H17F3O3S — CID 171876396

IUPACS-[3,4-dihydroxy-4-[2-methyl-4-(trifluoromethyl)phenyl]butyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C14H17F3O3S/c1-8-7-10(14(15,16)17)3-4-11(8)13(20)12(19)5-6-21-9(2)18/h3-4,7,12-13,19-20H,5-6H2,1-2H3
InChIKeyOFBSRNMINFSWNN-UHFFFAOYSA-N
MW322.35 g/mol
LogP3.08
Rot. Bonds5

About S-[3,4-dihydroxy-4-[2-methyl-4-(trifluoromethyl)phenyl]butyl] ethanethioate

S-[3,4-dihydroxy-4-[2-methyl-4-(trifluoromethyl)phenyl]butyl] ethanethioate (PubChem CID 171876396) has the molecular formula C14H17F3O3S and a molecular weight of 322.35 g/mol. Its IUPAC name is S-[3,4-dihydroxy-4-[2-methyl-4-(trifluoromethyl)phenyl]butyl] ethanethioate.

Molecular Properties

Compound NameS-[3,4-dihydroxy-4-[2-methyl-4-(trifluoromethyl)phenyl]butyl] ethanethioate
PubChem CID171876396
Molecular FormulaC14H17F3O3S
Molecular Weight322.35 g/mol
Exact Mass322.09
IUPAC NameS-[3,4-dihydroxy-4-[2-methyl-4-(trifluoromethyl)phenyl]butyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C14H17F3O3S/c1-8-7-10(14(15,16)17)3-4-11(8)13(20)12(19)5-6-21-9(2)18/h3-4,7,12-13,19-20H,5-6H2,1-2H3
InChIKeyOFBSRNMINFSWNN-UHFFFAOYSA-N
XLogP3.08
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[4-[2-formyl-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate
CID 171876750
N-[3,4-dihydroxy-4-[2-methyl-4-(trifluoromethyl)phenyl]butyl]acetamide
CID 171883561
1-[2-methyl-4-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol
CID 171874604
S-[3-[2-chloro-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170823080
S-[3-[2-bromo-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170823081
S-[4-(2-fluoro-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875420
S-[4-(2,6-dimethyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875619
S-[3,4-dihydroxy-4-(2,4,6-trimethylphenyl)butyl] ethanethioate
CID 171875724
S-[4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875732
4-bromo-1-[2-methyl-5-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171892520
S-[4-(2-bromo-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876954
S-[3,4-dihydroxy-4-[5-hydroxy-2-(trifluoromethoxy)phenyl]butyl] ethanethioate
CID 171876737

Frequently Asked Questions

What is the IUPAC name of S-[3,4-dihydroxy-4-[2-methyl-4-(trifluoromethyl)phenyl]butyl] ethanethioate?
The IUPAC name of S-[3,4-dihydroxy-4-[2-methyl-4-(trifluoromethyl)phenyl]butyl] ethanethioate (CID 171876396) is S-[3,4-dihydroxy-4-[2-methyl-4-(trifluoromethyl)phenyl]butyl] ethanethioate.
What is the SMILES notation for S-[3,4-dihydroxy-4-[2-methyl-4-(trifluoromethyl)phenyl]butyl] ethanethioate?
The canonical SMILES for S-[3,4-dihydroxy-4-[2-methyl-4-(trifluoromethyl)phenyl]butyl] ethanethioate is CC(=O)SCCC(O)C(O)c1ccc(C(F)(F)F)cc1C.
What is the InChIKey of S-[3,4-dihydroxy-4-[2-methyl-4-(trifluoromethyl)phenyl]butyl] ethanethioate?
The InChIKey is OFBSRNMINFSWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O3S/c1-8-7-10(14(15,16)17)3-4-11(8)13(20)12(19)5-6-21-9(2)18/h3-4,7,12-13,19-20H,5-6H2,1-2H3.
What are the key properties of S-[3,4-dihydroxy-4-[2-methyl-4-(trifluoromethyl)phenyl]butyl] ethanethioate?
S-[3,4-dihydroxy-4-[2-methyl-4-(trifluoromethyl)phenyl]butyl] ethanethioate has a molecular weight of 322.35 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3,4-dihydroxy-4-[2-methyl-4-(trifluoromethyl)phenyl]butyl] ethanethioate is sourced from PubChem (CID 171876396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).