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

C17H19NO5S — CID 11958771

IUPAC4-[2-(2-aminopropyl)phenyl]sulfanylphenol;oxalic acid
SMILESCC(N)Cc1ccccc1Sc1ccc(O)cc1.O=C(O)C(=O)O
InChIInChI=1S/C15H17NOS.C2H2O4/c1-11(16)10-12-4-2-3-5-15(12)18-14-8-6-13(17)7-9-14;3-1(4)2(5)6/h2-9,11,17H,10,16H2,1H3;(H,3,4)(H,5,6)
InChIKeyFAIVQEUGGNVTPL-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.59
Rot. Bonds4

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

4-[2-(2-aminopropyl)phenyl]sulfanylphenol;oxalic acid (PubChem CID 11958771) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is 4-[2-(2-aminopropyl)phenyl]sulfanylphenol;oxalic acid.

Molecular Properties

Compound Name4-[2-(2-aminopropyl)phenyl]sulfanylphenol;oxalic acid
PubChem CID11958771
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Name4-[2-(2-aminopropyl)phenyl]sulfanylphenol;oxalic acid
SMILESCC(N)Cc1ccccc1Sc1ccc(O)cc1.O=C(O)C(=O)O
InChIInChI=1S/C15H17NOS.C2H2O4/c1-11(16)10-12-4-2-3-5-15(12)18-14-8-6-13(17)7-9-14;3-1(4)2(5)6/h2-9,11,17H,10,16H2,1H3;(H,3,4)(H,5,6)
InChIKeyFAIVQEUGGNVTPL-UHFFFAOYSA-N
XLogP2.59
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Phenol, 4-((2-(2-(methylamino)propyl)phenyl)thio)-, hydrochloride
CID 3075844
phenol, 2-((2-(2-aminopropyl)phenyl)thio)-, ethanedioate (2:1) (salt)
CID 3075842
1,2-Benzenediol, 4-((2-(2-(methylamino)propyl)phenyl)thio)-
CID 3075821
Benzeneethanamine, 2-((2-methoxyphenyl)thio)-N,alpha-dimethyl-, ethanedioate (1:1)
CID 3075828
Benzeneethanamine, 2-((4-methoxyphenyl)thio)-N,N,alpha-trimethyl-, ethanedioate (1:1)
CID 3075836
Phenol, 2-((2-(2-aminopropyl)phenyl)thio)-, hydrochloride
CID 3075840
Phenol, 4-((2-((methylamino)methyl)phenyl)thio)-, (Z)-2-butenedioate (1:1) (salt)
CID 6449761
Phenol, 3-((2-(aminomethyl)phenyl)thio)-, (Z)-2-butenedioate (1:1) (salt)
CID 6449765
4-[2-(2-Aminopropyl)phenyl]sulfanylphenol
CID 3075843
4-[2-[2-(Methylamino)propyl]phenyl]sulfanylphenol
CID 3075845
2-[2-(2-Aminopropyl)phenyl]sulfanylphenol
CID 3075841
4-({2-[2-(Dimethylamino)propyl]phenyl}sulfanyl)phenol
CID 3075849

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-aminopropyl)phenyl]sulfanylphenol;oxalic acid?
The IUPAC name of 4-[2-(2-aminopropyl)phenyl]sulfanylphenol;oxalic acid (CID 11958771) is 4-[2-(2-aminopropyl)phenyl]sulfanylphenol;oxalic acid.
What is the SMILES notation for 4-[2-(2-aminopropyl)phenyl]sulfanylphenol;oxalic acid?
The canonical SMILES for 4-[2-(2-aminopropyl)phenyl]sulfanylphenol;oxalic acid is CC(N)Cc1ccccc1Sc1ccc(O)cc1.O=C(O)C(=O)O.
What is the InChIKey of 4-[2-(2-aminopropyl)phenyl]sulfanylphenol;oxalic acid?
The InChIKey is FAIVQEUGGNVTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NOS.C2H2O4/c1-11(16)10-12-4-2-3-5-15(12)18-14-8-6-13(17)7-9-14;3-1(4)2(5)6/h2-9,11,17H,10,16H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 4-[2-(2-aminopropyl)phenyl]sulfanylphenol;oxalic acid?
4-[2-(2-aminopropyl)phenyl]sulfanylphenol;oxalic acid has a molecular weight of 349.41 g/mol, XLogP of 2.59, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-aminopropyl)phenyl]sulfanylphenol;oxalic acid is sourced from PubChem (CID 11958771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).