[4-(3,3,3-trifluoropropoxy)-2H-thiochromen-7-yl] 2,2-dimethylpropanoate

C17H19F3O3S — CID 163637742

IUPAC[4-(3,3,3-trifluoropropoxy)-2H-thiochromen-7-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc2c(c1)SCC=C2OCCC(F)(F)F
InChIInChI=1S/C17H19F3O3S/c1-16(2,3)15(21)23-11-4-5-12-13(6-9-24-14(12)10-11)22-8-7-17(18,19)20/h4-6,10H,7-9H2,1-3H3
InChIKeyIBQKSKPBGVIRLX-UHFFFAOYSA-N
MW360.40 g/mol
LogP5.05
Rot. Bonds4

About [4-(3,3,3-trifluoropropoxy)-2H-thiochromen-7-yl] 2,2-dimethylpropanoate

[4-(3,3,3-trifluoropropoxy)-2H-thiochromen-7-yl] 2,2-dimethylpropanoate (PubChem CID 163637742) has the molecular formula C17H19F3O3S and a molecular weight of 360.40 g/mol. Its IUPAC name is [4-(3,3,3-trifluoropropoxy)-2H-thiochromen-7-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(3,3,3-trifluoropropoxy)-2H-thiochromen-7-yl] 2,2-dimethylpropanoate
PubChem CID163637742
Molecular FormulaC17H19F3O3S
Molecular Weight360.40 g/mol
Exact Mass360.10
IUPAC Name[4-(3,3,3-trifluoropropoxy)-2H-thiochromen-7-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc2c(c1)SCC=C2OCCC(F)(F)F
InChIInChI=1S/C17H19F3O3S/c1-16(2,3)15(21)23-11-4-5-12-13(6-9-24-14(12)10-11)22-8-7-17(18,19)20/h4-6,10H,7-9H2,1-3H3
InChIKeyIBQKSKPBGVIRLX-UHFFFAOYSA-N
XLogP5.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.40
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-methyl3-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)thio)propanoate
CID 162623336
2-(4-Methoxyphenyl)-4-phenylcyclohexa[b]thiopyrylium trifluoroacetate
CID 129787906
[4-(trifluoromethyl)phenyl] (3S)-3-benzylsulfanylbutanoate
CID 135029548
(R)-methyl3-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)thio) propanoate
CID 162623355
Methyl 4,4,4-trifluoro-2-(4-methyl-2-oxochromen-7-yl)sulfanylbutanoate
CID 178252176
2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanylphenyl]sulfanylacetic acid
CID 11476302
1-Methyl-2-propylsulfanyl-4-[3-[3-(trifluoromethyl)phenoxy]propoxy]benzene
CID 14404548
Ethyl 3-[[4-[(2,6-difluorophenyl)methoxy]phenyl]methylsulfanyl]propanoate
CID 21964532
Ethyl 3-((4-(2-fluorobenzyloxy)phenyl)-methylthio)propionate
CID 21964542
Methyl 4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoate
CID 57563380
2-[2-Methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]sulfanylacetic acid
CID 66670803
4-[3-(1-Phenylethylsulfanyl)propoxy]-2-propylsulfanyl-1-(trifluoromethyl)benzene
CID 67893927

Frequently Asked Questions

What is the IUPAC name of [4-(3,3,3-trifluoropropoxy)-2H-thiochromen-7-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(3,3,3-trifluoropropoxy)-2H-thiochromen-7-yl] 2,2-dimethylpropanoate (CID 163637742) is [4-(3,3,3-trifluoropropoxy)-2H-thiochromen-7-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(3,3,3-trifluoropropoxy)-2H-thiochromen-7-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(3,3,3-trifluoropropoxy)-2H-thiochromen-7-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc2c(c1)SCC=C2OCCC(F)(F)F.
What is the InChIKey of [4-(3,3,3-trifluoropropoxy)-2H-thiochromen-7-yl] 2,2-dimethylpropanoate?
The InChIKey is IBQKSKPBGVIRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3O3S/c1-16(2,3)15(21)23-11-4-5-12-13(6-9-24-14(12)10-11)22-8-7-17(18,19)20/h4-6,10H,7-9H2,1-3H3.
What are the key properties of [4-(3,3,3-trifluoropropoxy)-2H-thiochromen-7-yl] 2,2-dimethylpropanoate?
[4-(3,3,3-trifluoropropoxy)-2H-thiochromen-7-yl] 2,2-dimethylpropanoate has a molecular weight of 360.40 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,3,3-trifluoropropoxy)-2H-thiochromen-7-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 163637742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).