3-(3-aminophenyl)propyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium

C9H14NO3S2+ — CID 172682666

IUPAC3-(3-aminophenyl)propyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium
SMILESNc1cccc(CCC[S+]=S(=O)(O)O)c1
InChIInChI=1S/C9H13NO3S2/c10-9-5-1-3-8(7-9)4-2-6-14-15(11,12)13/h1,3,5,7H,2,4,6,10H2,(H-,11,12,13)/p+1
InChIKeyAPRFMUXUOZHHOI-UHFFFAOYSA-O
MW248.35 g/mol
LogP1.43
Rot. Bonds4

About 3-(3-aminophenyl)propyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium

3-(3-aminophenyl)propyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium (PubChem CID 172682666) has the molecular formula C9H14NO3S2+ and a molecular weight of 248.35 g/mol. Its IUPAC name is 3-(3-aminophenyl)propyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium.

Molecular Properties

Compound Name3-(3-aminophenyl)propyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium
PubChem CID172682666
Molecular FormulaC9H14NO3S2+
Molecular Weight248.35 g/mol
Exact Mass248.04
IUPAC Name3-(3-aminophenyl)propyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium
SMILESNc1cccc(CCC[S+]=S(=O)(O)O)c1
InChIInChI=1S/C9H13NO3S2/c10-9-5-1-3-8(7-9)4-2-6-14-15(11,12)13/h1,3,5,7H,2,4,6,10H2,(H-,11,12,13)/p+1
InChIKeyAPRFMUXUOZHHOI-UHFFFAOYSA-O
XLogP1.43
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

2-(3-aminophenyl)ethyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium
CID 172763547
2-(3,5-diaminophenyl)ethyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium
CID 172721523
3-(3-aminophenyl)propan-1-ol
CID 10103334
2-(3-aminophenyl)ethanol;methoxymethane;sulfuric acid
CID 174531773
6-(3-aminophenyl)hexanamide
CID 121009137
4-(3-aminophenyl)butanoic acid;hydrochloride
CID 11715486
3-(3-fluoropropyl)aniline
CID 83855660
3-pentylaniline
CID 19911390
5-(3-aminophenyl)pentanal
CID 54510654
3-docosylaniline
CID 139654071
(3,5-diaminophenyl)methyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium
CID 172685546
2-(3-aminophenyl)ethylphosphonic acid
CID 162391704

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)propyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium?
The IUPAC name of 3-(3-aminophenyl)propyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium (CID 172682666) is 3-(3-aminophenyl)propyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium.
What is the SMILES notation for 3-(3-aminophenyl)propyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium?
The canonical SMILES for 3-(3-aminophenyl)propyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium is Nc1cccc(CCC[S+]=S(=O)(O)O)c1.
What is the InChIKey of 3-(3-aminophenyl)propyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium?
The InChIKey is APRFMUXUOZHHOI-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H13NO3S2/c10-9-5-1-3-8(7-9)4-2-6-14-15(11,12)13/h1,3,5,7H,2,4,6,10H2,(H-,11,12,13)/p+1.
What are the key properties of 3-(3-aminophenyl)propyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium?
3-(3-aminophenyl)propyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium has a molecular weight of 248.35 g/mol, XLogP of 1.43, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)propyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium is sourced from PubChem (CID 172682666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).