2-[4-(1-cyanoethyl)phenyl]sulfanyl-2-[3-(trifluoromethyl)phenyl]acetic acid

C18H14F3NO2S — CID 21162416

IUPAC2-[4-(1-cyanoethyl)phenyl]sulfanyl-2-[3-(trifluoromethyl)phenyl]acetic acid
SMILESCC(C#N)c1ccc(SC(C(=O)O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H14F3NO2S/c1-11(10-22)12-5-7-15(8-6-12)25-16(17(23)24)13-3-2-4-14(9-13)18(19,20)21/h2-9,11,16H,1H3,(H,23,24)
InChIKeyBIUZGKTZCLSVBF-UHFFFAOYSA-N
MW365.38 g/mol
LogP5.25
Rot. Bonds5

About 2-[4-(1-cyanoethyl)phenyl]sulfanyl-2-[3-(trifluoromethyl)phenyl]acetic acid

2-[4-(1-cyanoethyl)phenyl]sulfanyl-2-[3-(trifluoromethyl)phenyl]acetic acid (PubChem CID 21162416) has the molecular formula C18H14F3NO2S and a molecular weight of 365.38 g/mol. Its IUPAC name is 2-[4-(1-cyanoethyl)phenyl]sulfanyl-2-[3-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(1-cyanoethyl)phenyl]sulfanyl-2-[3-(trifluoromethyl)phenyl]acetic acid
PubChem CID21162416
Molecular FormulaC18H14F3NO2S
Molecular Weight365.38 g/mol
Exact Mass365.07
IUPAC Name2-[4-(1-cyanoethyl)phenyl]sulfanyl-2-[3-(trifluoromethyl)phenyl]acetic acid
SMILESCC(C#N)c1ccc(SC(C(=O)O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H14F3NO2S/c1-11(10-22)12-5-7-15(8-6-12)25-16(17(23)24)13-3-2-4-14(9-13)18(19,20)21/h2-9,11,16H,1H3,(H,23,24)
InChIKeyBIUZGKTZCLSVBF-UHFFFAOYSA-N
XLogP5.25
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.38
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-cyanoethyl)phenyl]sulfanyl-2-[3-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[4-(1-cyanoethyl)phenyl]sulfanyl-2-[3-(trifluoromethyl)phenyl]acetic acid (CID 21162416) is 2-[4-(1-cyanoethyl)phenyl]sulfanyl-2-[3-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(1-cyanoethyl)phenyl]sulfanyl-2-[3-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(1-cyanoethyl)phenyl]sulfanyl-2-[3-(trifluoromethyl)phenyl]acetic acid is CC(C#N)c1ccc(SC(C(=O)O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[4-(1-cyanoethyl)phenyl]sulfanyl-2-[3-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is BIUZGKTZCLSVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO2S/c1-11(10-22)12-5-7-15(8-6-12)25-16(17(23)24)13-3-2-4-14(9-13)18(19,20)21/h2-9,11,16H,1H3,(H,23,24).
What are the key properties of 2-[4-(1-cyanoethyl)phenyl]sulfanyl-2-[3-(trifluoromethyl)phenyl]acetic acid?
2-[4-(1-cyanoethyl)phenyl]sulfanyl-2-[3-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 365.38 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-cyanoethyl)phenyl]sulfanyl-2-[3-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 21162416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).