2-[1-cyclopropylprop-2-ynyl-[4-(trifluoromethyl)phenyl]sulfinylamino]acetic acid

C15H14F3NO3S — CID 143592386

IUPAC2-[1-cyclopropylprop-2-ynyl-[4-(trifluoromethyl)phenyl]sulfinylamino]acetic acid
SMILESC#CC(C1CC1)N(CC(=O)O)S(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H14F3NO3S/c1-2-13(10-3-4-10)19(9-14(20)21)23(22)12-7-5-11(6-8-12)15(16,17)18/h1,5-8,10,13H,3-4,9H2,(H,20,21)
InChIKeyQNLCMRLAIFNTHF-UHFFFAOYSA-N
MW345.34 g/mol
LogP2.53
Rot. Bonds6

About 2-[1-cyclopropylprop-2-ynyl-[4-(trifluoromethyl)phenyl]sulfinylamino]acetic acid

2-[1-cyclopropylprop-2-ynyl-[4-(trifluoromethyl)phenyl]sulfinylamino]acetic acid (PubChem CID 143592386) has the molecular formula C15H14F3NO3S and a molecular weight of 345.34 g/mol. Its IUPAC name is 2-[1-cyclopropylprop-2-ynyl-[4-(trifluoromethyl)phenyl]sulfinylamino]acetic acid.

Molecular Properties

Compound Name2-[1-cyclopropylprop-2-ynyl-[4-(trifluoromethyl)phenyl]sulfinylamino]acetic acid
PubChem CID143592386
Molecular FormulaC15H14F3NO3S
Molecular Weight345.34 g/mol
Exact Mass345.06
IUPAC Name2-[1-cyclopropylprop-2-ynyl-[4-(trifluoromethyl)phenyl]sulfinylamino]acetic acid
SMILESC#CC(C1CC1)N(CC(=O)O)S(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H14F3NO3S/c1-2-13(10-3-4-10)19(9-14(20)21)23(22)12-7-5-11(6-8-12)15(16,17)18/h1,5-8,10,13H,3-4,9H2,(H,20,21)
InChIKeyQNLCMRLAIFNTHF-UHFFFAOYSA-N
XLogP2.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[1-cyclopropylprop-2-ynyl-[4-(trifluoromethyl)phenyl]sulfinylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-cyclopropylprop-2-ynyl-[4-(trifluoromethyl)phenyl]sulfinylamino]acetic acid?
The IUPAC name of 2-[1-cyclopropylprop-2-ynyl-[4-(trifluoromethyl)phenyl]sulfinylamino]acetic acid (CID 143592386) is 2-[1-cyclopropylprop-2-ynyl-[4-(trifluoromethyl)phenyl]sulfinylamino]acetic acid.
What is the SMILES notation for 2-[1-cyclopropylprop-2-ynyl-[4-(trifluoromethyl)phenyl]sulfinylamino]acetic acid?
The canonical SMILES for 2-[1-cyclopropylprop-2-ynyl-[4-(trifluoromethyl)phenyl]sulfinylamino]acetic acid is C#CC(C1CC1)N(CC(=O)O)S(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[1-cyclopropylprop-2-ynyl-[4-(trifluoromethyl)phenyl]sulfinylamino]acetic acid?
The InChIKey is QNLCMRLAIFNTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO3S/c1-2-13(10-3-4-10)19(9-14(20)21)23(22)12-7-5-11(6-8-12)15(16,17)18/h1,5-8,10,13H,3-4,9H2,(H,20,21).
What are the key properties of 2-[1-cyclopropylprop-2-ynyl-[4-(trifluoromethyl)phenyl]sulfinylamino]acetic acid?
2-[1-cyclopropylprop-2-ynyl-[4-(trifluoromethyl)phenyl]sulfinylamino]acetic acid has a molecular weight of 345.34 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-cyclopropylprop-2-ynyl-[4-(trifluoromethyl)phenyl]sulfinylamino]acetic acid is sourced from PubChem (CID 143592386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).