bis(4-[2-(2-aminopropyl)phenyl]sulfanylphenol);oxalic acid

C32H36N2O6S2 — CID 3075842

IUPACbis(4-[2-(2-aminopropyl)phenyl]sulfanylphenol);oxalic acid
SMILESCC(N)Cc1ccccc1Sc1ccc(O)cc1.CC(N)Cc1ccccc1Sc1ccc(O)cc1.O=C(O)C(=O)O
InChIInChI=1S/2C15H17NOS.C2H2O4/c2*1-11(16)10-12-4-2-3-5-15(12)18-14-8-6-13(17)7-9-14;3-1(4)2(5)6/h2*2-9,11,17H,10,16H2,1H3;(H,3,4)(H,5,6)
InChIKeyFJDPJWAURFQFQL-UHFFFAOYSA-N
MW608.78 g/mol
LogP6.02
Rot. Bonds8

About bis(4-[2-(2-aminopropyl)phenyl]sulfanylphenol);oxalic acid

bis(4-[2-(2-aminopropyl)phenyl]sulfanylphenol);oxalic acid (PubChem CID 3075842) has the molecular formula C32H36N2O6S2 and a molecular weight of 608.78 g/mol. Its IUPAC name is bis(4-[2-(2-aminopropyl)phenyl]sulfanylphenol);oxalic acid.

Molecular Properties

Compound Namebis(4-[2-(2-aminopropyl)phenyl]sulfanylphenol);oxalic acid
PubChem CID3075842
Molecular FormulaC32H36N2O6S2
Molecular Weight608.78 g/mol
Exact Mass608.20
IUPAC Namebis(4-[2-(2-aminopropyl)phenyl]sulfanylphenol);oxalic acid
SMILESCC(N)Cc1ccccc1Sc1ccc(O)cc1.CC(N)Cc1ccccc1Sc1ccc(O)cc1.O=C(O)C(=O)O
InChIInChI=1S/2C15H17NOS.C2H2O4/c2*1-11(16)10-12-4-2-3-5-15(12)18-14-8-6-13(17)7-9-14;3-1(4)2(5)6/h2*2-9,11,17H,10,16H2,1H3;(H,3,4)(H,5,6)
InChIKeyFJDPJWAURFQFQL-UHFFFAOYSA-N
XLogP6.02
TPSA167.10 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500608.78
LogP ≤ 56.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-{[2-(2-Aminopropyl)phenyl]sulfanyl}phenol
CID 11958771
4-((2-(Aminomethyl)phenyl)thio)phenol (Z)-2-butenedioate hydrate (2:2:1)
CID 24841364
bis(4-[2-(aminomethyl)phenyl]sulfanylphenol);bis((Z)-but-2-enedioic acid);trihydrate
CID 163332579

Frequently Asked Questions

What is the IUPAC name of bis(4-[2-(2-aminopropyl)phenyl]sulfanylphenol);oxalic acid?
The IUPAC name of bis(4-[2-(2-aminopropyl)phenyl]sulfanylphenol);oxalic acid (CID 3075842) is bis(4-[2-(2-aminopropyl)phenyl]sulfanylphenol);oxalic acid.
What is the SMILES notation for bis(4-[2-(2-aminopropyl)phenyl]sulfanylphenol);oxalic acid?
The canonical SMILES for bis(4-[2-(2-aminopropyl)phenyl]sulfanylphenol);oxalic acid is CC(N)Cc1ccccc1Sc1ccc(O)cc1.CC(N)Cc1ccccc1Sc1ccc(O)cc1.O=C(O)C(=O)O.
What is the InChIKey of bis(4-[2-(2-aminopropyl)phenyl]sulfanylphenol);oxalic acid?
The InChIKey is FJDPJWAURFQFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H17NOS.C2H2O4/c2*1-11(16)10-12-4-2-3-5-15(12)18-14-8-6-13(17)7-9-14;3-1(4)2(5)6/h2*2-9,11,17H,10,16H2,1H3;(H,3,4)(H,5,6).
What are the key properties of bis(4-[2-(2-aminopropyl)phenyl]sulfanylphenol);oxalic acid?
bis(4-[2-(2-aminopropyl)phenyl]sulfanylphenol);oxalic acid has a molecular weight of 608.78 g/mol, XLogP of 6.02, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[2-(2-aminopropyl)phenyl]sulfanylphenol);oxalic acid is sourced from PubChem (CID 3075842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).