2-[[4-(2-isocyanophenyl)phenyl]methyl]-5-sulfanylpentanoic acid

C19H19NO2S — CID 21133307

IUPAC2-[[4-(2-isocyanophenyl)phenyl]methyl]-5-sulfanylpentanoic acid
SMILES[C-]#[N+]c1ccccc1-c1ccc(CC(CCCS)C(=O)O)cc1
InChIInChI=1S/C19H19NO2S/c1-20-18-7-3-2-6-17(18)15-10-8-14(9-11-15)13-16(19(21)22)5-4-12-23/h2-3,6-11,16,23H,4-5,12-13H2,(H,21,22)
InChIKeyWSOGSSADPKSSLE-UHFFFAOYSA-N
MW325.43 g/mol
LogP4.86
Rot. Bonds7

About 2-[[4-(2-isocyanophenyl)phenyl]methyl]-5-sulfanylpentanoic acid

2-[[4-(2-isocyanophenyl)phenyl]methyl]-5-sulfanylpentanoic acid (PubChem CID 21133307) has the molecular formula C19H19NO2S and a molecular weight of 325.43 g/mol. Its IUPAC name is 2-[[4-(2-isocyanophenyl)phenyl]methyl]-5-sulfanylpentanoic acid.

Molecular Properties

Compound Name2-[[4-(2-isocyanophenyl)phenyl]methyl]-5-sulfanylpentanoic acid
PubChem CID21133307
Molecular FormulaC19H19NO2S
Molecular Weight325.43 g/mol
Exact Mass325.11
IUPAC Name2-[[4-(2-isocyanophenyl)phenyl]methyl]-5-sulfanylpentanoic acid
SMILES[C-]#[N+]c1ccccc1-c1ccc(CC(CCCS)C(=O)O)cc1
InChIInChI=1S/C19H19NO2S/c1-20-18-7-3-2-6-17(18)15-10-8-14(9-11-15)13-16(19(21)22)5-4-12-23/h2-3,6-11,16,23H,4-5,12-13H2,(H,21,22)
InChIKeyWSOGSSADPKSSLE-UHFFFAOYSA-N
XLogP4.86
TPSA41.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-isocyanophenyl)phenyl]methyl]-5-sulfanylpentanoic acid?
The IUPAC name of 2-[[4-(2-isocyanophenyl)phenyl]methyl]-5-sulfanylpentanoic acid (CID 21133307) is 2-[[4-(2-isocyanophenyl)phenyl]methyl]-5-sulfanylpentanoic acid.
What is the SMILES notation for 2-[[4-(2-isocyanophenyl)phenyl]methyl]-5-sulfanylpentanoic acid?
The canonical SMILES for 2-[[4-(2-isocyanophenyl)phenyl]methyl]-5-sulfanylpentanoic acid is [C-]#[N+]c1ccccc1-c1ccc(CC(CCCS)C(=O)O)cc1.
What is the InChIKey of 2-[[4-(2-isocyanophenyl)phenyl]methyl]-5-sulfanylpentanoic acid?
The InChIKey is WSOGSSADPKSSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2S/c1-20-18-7-3-2-6-17(18)15-10-8-14(9-11-15)13-16(19(21)22)5-4-12-23/h2-3,6-11,16,23H,4-5,12-13H2,(H,21,22).
What are the key properties of 2-[[4-(2-isocyanophenyl)phenyl]methyl]-5-sulfanylpentanoic acid?
2-[[4-(2-isocyanophenyl)phenyl]methyl]-5-sulfanylpentanoic acid has a molecular weight of 325.43 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-isocyanophenyl)phenyl]methyl]-5-sulfanylpentanoic acid is sourced from PubChem (CID 21133307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).