S-propan-2-yl 2-methoxy-2-phenyl-2-[3-(trifluoromethyl)phenyl]ethanethioate

C19H19F3O2S — CID 19020216

IUPACS-propan-2-yl 2-methoxy-2-phenyl-2-[3-(trifluoromethyl)phenyl]ethanethioate
SMILESCOC(C(=O)SC(C)C)(c1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H19F3O2S/c1-13(2)25-17(23)18(24-3,14-8-5-4-6-9-14)15-10-7-11-16(12-15)19(20,21)22/h4-13H,1-3H3
InChIKeyZXHAVPKJUVCLLG-UHFFFAOYSA-N
MW368.42 g/mol
LogP5.26
Rot. Bonds5

About S-propan-2-yl 2-methoxy-2-phenyl-2-[3-(trifluoromethyl)phenyl]ethanethioate

S-propan-2-yl 2-methoxy-2-phenyl-2-[3-(trifluoromethyl)phenyl]ethanethioate (PubChem CID 19020216) has the molecular formula C19H19F3O2S and a molecular weight of 368.42 g/mol. Its IUPAC name is S-propan-2-yl 2-methoxy-2-phenyl-2-[3-(trifluoromethyl)phenyl]ethanethioate.

Molecular Properties

Compound NameS-propan-2-yl 2-methoxy-2-phenyl-2-[3-(trifluoromethyl)phenyl]ethanethioate
PubChem CID19020216
Molecular FormulaC19H19F3O2S
Molecular Weight368.42 g/mol
Exact Mass368.11
IUPAC NameS-propan-2-yl 2-methoxy-2-phenyl-2-[3-(trifluoromethyl)phenyl]ethanethioate
SMILESCOC(C(=O)SC(C)C)(c1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H19F3O2S/c1-13(2)25-17(23)18(24-3,14-8-5-4-6-9-14)15-10-7-11-16(12-15)19(20,21)22/h4-13H,1-3H3
InChIKeyZXHAVPKJUVCLLG-UHFFFAOYSA-N
XLogP5.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.42
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 145487339
CID 145487339
methyl 2-(2-methylpropylamino)-2-[3-(trifluoromethyl)phenyl]propanoate
CID 61002525
methyl 2-amino-3-methyl-3-[3-(trifluoromethyl)phenyl]butanoate
CID 115050962
2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]propanoic acid
CID 59712997
3-hydroxy-2-propan-2-yl-3-[3-(trifluoromethyl)phenyl]butanoic acid
CID 62397829
4-hydroxy-2,3-dimethyl-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 79414458
2-methoxy-1-phenyl-1-[3-(trifluoromethyl)phenyl]ethanol
CID 103465713
(3R)-3-[3-(trifluoromethyl)phenoxy]butan-2-one
CID 6934258
1-phenyl-1-[3-(trifluoromethyl)phenyl]propan-2-one
CID 70513343
azane;1-bromo-3-(trifluoromethyl)benzene;carbonic acid
CID 175115422
S-(7-oxocyclohepta-1,3,5-trien-1-yl) 3-(trifluoromethyl)benzenecarbothioate
CID 142475492
3-methoxy-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 79617609

Frequently Asked Questions

What is the IUPAC name of S-propan-2-yl 2-methoxy-2-phenyl-2-[3-(trifluoromethyl)phenyl]ethanethioate?
The IUPAC name of S-propan-2-yl 2-methoxy-2-phenyl-2-[3-(trifluoromethyl)phenyl]ethanethioate (CID 19020216) is S-propan-2-yl 2-methoxy-2-phenyl-2-[3-(trifluoromethyl)phenyl]ethanethioate.
What is the SMILES notation for S-propan-2-yl 2-methoxy-2-phenyl-2-[3-(trifluoromethyl)phenyl]ethanethioate?
The canonical SMILES for S-propan-2-yl 2-methoxy-2-phenyl-2-[3-(trifluoromethyl)phenyl]ethanethioate is COC(C(=O)SC(C)C)(c1ccccc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of S-propan-2-yl 2-methoxy-2-phenyl-2-[3-(trifluoromethyl)phenyl]ethanethioate?
The InChIKey is ZXHAVPKJUVCLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3O2S/c1-13(2)25-17(23)18(24-3,14-8-5-4-6-9-14)15-10-7-11-16(12-15)19(20,21)22/h4-13H,1-3H3.
What are the key properties of S-propan-2-yl 2-methoxy-2-phenyl-2-[3-(trifluoromethyl)phenyl]ethanethioate?
S-propan-2-yl 2-methoxy-2-phenyl-2-[3-(trifluoromethyl)phenyl]ethanethioate has a molecular weight of 368.42 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-propan-2-yl 2-methoxy-2-phenyl-2-[3-(trifluoromethyl)phenyl]ethanethioate is sourced from PubChem (CID 19020216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).