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

C17H14FNO2S — CID 21162412

IUPAC2-[4-(1-cyanoethyl)phenyl]sulfanyl-2-(3-fluorophenyl)acetic acid
SMILESCC(C#N)c1ccc(SC(C(=O)O)c2cccc(F)c2)cc1
InChIInChI=1S/C17H14FNO2S/c1-11(10-19)12-5-7-15(8-6-12)22-16(17(20)21)13-3-2-4-14(18)9-13/h2-9,11,16H,1H3,(H,20,21)
InChIKeyYENDCGRQDMTVLG-UHFFFAOYSA-N
MW315.37 g/mol
LogP4.37
Rot. Bonds5

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

2-[4-(1-cyanoethyl)phenyl]sulfanyl-2-(3-fluorophenyl)acetic acid (PubChem CID 21162412) has the molecular formula C17H14FNO2S and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[4-(1-cyanoethyl)phenyl]sulfanyl-2-(3-fluorophenyl)acetic acid.

Molecular Properties

Compound Name2-[4-(1-cyanoethyl)phenyl]sulfanyl-2-(3-fluorophenyl)acetic acid
PubChem CID21162412
Molecular FormulaC17H14FNO2S
Molecular Weight315.37 g/mol
Exact Mass315.07
IUPAC Name2-[4-(1-cyanoethyl)phenyl]sulfanyl-2-(3-fluorophenyl)acetic acid
SMILESCC(C#N)c1ccc(SC(C(=O)O)c2cccc(F)c2)cc1
InChIInChI=1S/C17H14FNO2S/c1-11(10-19)12-5-7-15(8-6-12)22-16(17(20)21)13-3-2-4-14(18)9-13/h2-9,11,16H,1H3,(H,20,21)
InChIKeyYENDCGRQDMTVLG-UHFFFAOYSA-N
XLogP4.37
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 54.37
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-fluorophenyl)acetic acid?
The IUPAC name of 2-[4-(1-cyanoethyl)phenyl]sulfanyl-2-(3-fluorophenyl)acetic acid (CID 21162412) is 2-[4-(1-cyanoethyl)phenyl]sulfanyl-2-(3-fluorophenyl)acetic acid.
What is the SMILES notation for 2-[4-(1-cyanoethyl)phenyl]sulfanyl-2-(3-fluorophenyl)acetic acid?
The canonical SMILES for 2-[4-(1-cyanoethyl)phenyl]sulfanyl-2-(3-fluorophenyl)acetic acid is CC(C#N)c1ccc(SC(C(=O)O)c2cccc(F)c2)cc1.
What is the InChIKey of 2-[4-(1-cyanoethyl)phenyl]sulfanyl-2-(3-fluorophenyl)acetic acid?
The InChIKey is YENDCGRQDMTVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO2S/c1-11(10-19)12-5-7-15(8-6-12)22-16(17(20)21)13-3-2-4-14(18)9-13/h2-9,11,16H,1H3,(H,20,21).
What are the key properties of 2-[4-(1-cyanoethyl)phenyl]sulfanyl-2-(3-fluorophenyl)acetic acid?
2-[4-(1-cyanoethyl)phenyl]sulfanyl-2-(3-fluorophenyl)acetic acid has a molecular weight of 315.37 g/mol, XLogP of 4.37, 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-fluorophenyl)acetic acid is sourced from PubChem (CID 21162412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).