ethyl 2-[3-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoate

C22H25F3O2S — CID 58150515

IUPACethyl 2-[3-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoate
SMILESCCOC(=O)C(CC)c1ccc(-c2ccc(C(F)(F)F)cc2)c(SC(C)C)c1
InChIInChI=1S/C22H25F3O2S/c1-5-18(21(26)27-6-2)16-9-12-19(20(13-16)28-14(3)4)15-7-10-17(11-8-15)22(23,24)25/h7-14,18H,5-6H2,1-4H3
InChIKeyKGSHEUYCPTYRCA-UHFFFAOYSA-N
MW410.50 g/mol
LogP6.93
Rot. Bonds7

About ethyl 2-[3-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoate

ethyl 2-[3-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoate (PubChem CID 58150515) has the molecular formula C22H25F3O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is ethyl 2-[3-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[3-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoate
PubChem CID58150515
Molecular FormulaC22H25F3O2S
Molecular Weight410.50 g/mol
Exact Mass410.15
IUPAC Nameethyl 2-[3-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoate
SMILESCCOC(=O)C(CC)c1ccc(-c2ccc(C(F)(F)F)cc2)c(SC(C)C)c1
InChIInChI=1S/C22H25F3O2S/c1-5-18(21(26)27-6-2)16-9-12-19(20(13-16)28-14(3)4)15-7-10-17(11-8-15)22(23,24)25/h7-14,18H,5-6H2,1-4H3
InChIKeyKGSHEUYCPTYRCA-UHFFFAOYSA-N
XLogP6.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.50
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoate?
The IUPAC name of ethyl 2-[3-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoate (CID 58150515) is ethyl 2-[3-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoate.
What is the SMILES notation for ethyl 2-[3-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoate?
The canonical SMILES for ethyl 2-[3-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoate is CCOC(=O)C(CC)c1ccc(-c2ccc(C(F)(F)F)cc2)c(SC(C)C)c1.
What is the InChIKey of ethyl 2-[3-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoate?
The InChIKey is KGSHEUYCPTYRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3O2S/c1-5-18(21(26)27-6-2)16-9-12-19(20(13-16)28-14(3)4)15-7-10-17(11-8-15)22(23,24)25/h7-14,18H,5-6H2,1-4H3.
What are the key properties of ethyl 2-[3-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoate?
ethyl 2-[3-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoate has a molecular weight of 410.50 g/mol, XLogP of 6.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoate is sourced from PubChem (CID 58150515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).