1-(4-ethoxynaphthalen-1-yl)-1-(trifluoromethyl)thiolane

C17H19F3OS — CID 67980120

IUPAC1-(4-ethoxynaphthalen-1-yl)-1-(trifluoromethyl)thiolane
SMILESCCOc1ccc(S2(C(F)(F)F)CCCC2)c2ccccc12
InChIInChI=1S/C17H19F3OS/c1-2-21-15-9-10-16(14-8-4-3-7-13(14)15)22(17(18,19)20)11-5-6-12-22/h3-4,7-10H,2,5-6,11-12H2,1H3
InChIKeyTWJYHCBWTDHLMJ-UHFFFAOYSA-N
MW328.40 g/mol
LogP5.72
Rot. Bonds3

About 1-(4-ethoxynaphthalen-1-yl)-1-(trifluoromethyl)thiolane

1-(4-ethoxynaphthalen-1-yl)-1-(trifluoromethyl)thiolane (PubChem CID 67980120) has the molecular formula C17H19F3OS and a molecular weight of 328.40 g/mol. Its IUPAC name is 1-(4-ethoxynaphthalen-1-yl)-1-(trifluoromethyl)thiolane.

Molecular Properties

Compound Name1-(4-ethoxynaphthalen-1-yl)-1-(trifluoromethyl)thiolane
PubChem CID67980120
Molecular FormulaC17H19F3OS
Molecular Weight328.40 g/mol
Exact Mass328.11
IUPAC Name1-(4-ethoxynaphthalen-1-yl)-1-(trifluoromethyl)thiolane
SMILESCCOc1ccc(S2(C(F)(F)F)CCCC2)c2ccccc12
InChIInChI=1S/C17H19F3OS/c1-2-21-15-9-10-16(14-8-4-3-7-13(14)15)22(17(18,19)20)11-5-6-12-22/h3-4,7-10H,2,5-6,11-12H2,1H3
InChIKeyTWJYHCBWTDHLMJ-UHFFFAOYSA-N
XLogP5.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.40
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 612029
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CID 54595382
CID 54595382
CID 168341490
CID 168341490
CID 177588038
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CID 19426481
CID 19426481
CID 44474584
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CID 18350149
CID 18350149
CID 18350151
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CID 18350163
CID 18350163

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxynaphthalen-1-yl)-1-(trifluoromethyl)thiolane?
The IUPAC name of 1-(4-ethoxynaphthalen-1-yl)-1-(trifluoromethyl)thiolane (CID 67980120) is 1-(4-ethoxynaphthalen-1-yl)-1-(trifluoromethyl)thiolane.
What is the SMILES notation for 1-(4-ethoxynaphthalen-1-yl)-1-(trifluoromethyl)thiolane?
The canonical SMILES for 1-(4-ethoxynaphthalen-1-yl)-1-(trifluoromethyl)thiolane is CCOc1ccc(S2(C(F)(F)F)CCCC2)c2ccccc12.
What is the InChIKey of 1-(4-ethoxynaphthalen-1-yl)-1-(trifluoromethyl)thiolane?
The InChIKey is TWJYHCBWTDHLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3OS/c1-2-21-15-9-10-16(14-8-4-3-7-13(14)15)22(17(18,19)20)11-5-6-12-22/h3-4,7-10H,2,5-6,11-12H2,1H3.
What are the key properties of 1-(4-ethoxynaphthalen-1-yl)-1-(trifluoromethyl)thiolane?
1-(4-ethoxynaphthalen-1-yl)-1-(trifluoromethyl)thiolane has a molecular weight of 328.40 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxynaphthalen-1-yl)-1-(trifluoromethyl)thiolane is sourced from PubChem (CID 67980120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).