1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-2,2,2-trifluoroethanethiol

C18H16F6O2S — CID 22170955

IUPAC1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-2,2,2-trifluoroethanethiol
SMILESCCOCOc1ccc(-c2ccc(C(F)(F)F)cc2)cc1C(S)C(F)(F)F
InChIInChI=1S/C18H16F6O2S/c1-2-25-10-26-15-8-5-12(9-14(15)16(27)18(22,23)24)11-3-6-13(7-4-11)17(19,20)21/h3-9,16,27H,2,10H2,1H3
InChIKeyHJEJFAZDAZJTEF-UHFFFAOYSA-N
MW410.38 g/mol
LogP6.28
Rot. Bonds6

About 1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-2,2,2-trifluoroethanethiol

1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-2,2,2-trifluoroethanethiol (PubChem CID 22170955) has the molecular formula C18H16F6O2S and a molecular weight of 410.38 g/mol. Its IUPAC name is 1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-2,2,2-trifluoroethanethiol.

Molecular Properties

Compound Name1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-2,2,2-trifluoroethanethiol
PubChem CID22170955
Molecular FormulaC18H16F6O2S
Molecular Weight410.38 g/mol
Exact Mass410.08
IUPAC Name1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-2,2,2-trifluoroethanethiol
SMILESCCOCOc1ccc(-c2ccc(C(F)(F)F)cc2)cc1C(S)C(F)(F)F
InChIInChI=1S/C18H16F6O2S/c1-2-25-10-26-15-8-5-12(9-14(15)16(27)18(22,23)24)11-3-6-13(7-4-11)17(19,20)21/h3-9,16,27H,2,10H2,1H3
InChIKeyHJEJFAZDAZJTEF-UHFFFAOYSA-N
XLogP6.28
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.38
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-2,2,2-trifluoroethanethiol?
The IUPAC name of 1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-2,2,2-trifluoroethanethiol (CID 22170955) is 1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-2,2,2-trifluoroethanethiol.
What is the SMILES notation for 1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-2,2,2-trifluoroethanethiol?
The canonical SMILES for 1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-2,2,2-trifluoroethanethiol is CCOCOc1ccc(-c2ccc(C(F)(F)F)cc2)cc1C(S)C(F)(F)F.
What is the InChIKey of 1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-2,2,2-trifluoroethanethiol?
The InChIKey is HJEJFAZDAZJTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F6O2S/c1-2-25-10-26-15-8-5-12(9-14(15)16(27)18(22,23)24)11-3-6-13(7-4-11)17(19,20)21/h3-9,16,27H,2,10H2,1H3.
What are the key properties of 1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-2,2,2-trifluoroethanethiol?
1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-2,2,2-trifluoroethanethiol has a molecular weight of 410.38 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-2,2,2-trifluoroethanethiol is sourced from PubChem (CID 22170955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).