2-[bis[4-(dimethylamino)phenyl]methylsulfanyl]acetic acid

C19H24N2O2S — CID 23372973

IUPAC2-[bis[4-(dimethylamino)phenyl]methylsulfanyl]acetic acid
SMILESCN(C)c1ccc(C(SCC(=O)O)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C19H24N2O2S/c1-20(2)16-9-5-14(6-10-16)19(24-13-18(22)23)15-7-11-17(12-8-15)21(3)4/h5-12,19H,13H2,1-4H3,(H,22,23)
InChIKeyVFTAKOJFIVEEJD-UHFFFAOYSA-N
MW344.48 g/mol
LogP3.73
Rot. Bonds7

About 2-[bis[4-(dimethylamino)phenyl]methylsulfanyl]acetic acid

2-[bis[4-(dimethylamino)phenyl]methylsulfanyl]acetic acid (PubChem CID 23372973) has the molecular formula C19H24N2O2S and a molecular weight of 344.48 g/mol. Its IUPAC name is 2-[bis[4-(dimethylamino)phenyl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[bis[4-(dimethylamino)phenyl]methylsulfanyl]acetic acid
PubChem CID23372973
Molecular FormulaC19H24N2O2S
Molecular Weight344.48 g/mol
Exact Mass344.16
IUPAC Name2-[bis[4-(dimethylamino)phenyl]methylsulfanyl]acetic acid
SMILESCN(C)c1ccc(C(SCC(=O)O)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C19H24N2O2S/c1-20(2)16-9-5-14(6-10-16)19(24-13-18(22)23)15-7-11-17(12-8-15)21(3)4/h5-12,19H,13H2,1-4H3,(H,22,23)
InChIKeyVFTAKOJFIVEEJD-UHFFFAOYSA-N
XLogP3.73
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

Analyze 2-[bis[4-(dimethylamino)phenyl]methylsulfanyl]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-[bis[4-(dimethylamino)phenyl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[bis[4-(dimethylamino)phenyl]methylsulfanyl]acetic acid (CID 23372973) is 2-[bis[4-(dimethylamino)phenyl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[bis[4-(dimethylamino)phenyl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[bis[4-(dimethylamino)phenyl]methylsulfanyl]acetic acid is CN(C)c1ccc(C(SCC(=O)O)c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 2-[bis[4-(dimethylamino)phenyl]methylsulfanyl]acetic acid?
The InChIKey is VFTAKOJFIVEEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S/c1-20(2)16-9-5-14(6-10-16)19(24-13-18(22)23)15-7-11-17(12-8-15)21(3)4/h5-12,19H,13H2,1-4H3,(H,22,23).
What are the key properties of 2-[bis[4-(dimethylamino)phenyl]methylsulfanyl]acetic acid?
2-[bis[4-(dimethylamino)phenyl]methylsulfanyl]acetic acid has a molecular weight of 344.48 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[4-(dimethylamino)phenyl]methylsulfanyl]acetic acid is sourced from PubChem (CID 23372973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).