2-(3-aminophenyl)ethyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium

C8H12NO3S2+ — CID 172763547

IUPAC2-(3-aminophenyl)ethyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium
SMILESNc1cccc(CC[S+]=S(=O)(O)O)c1
InChIInChI=1S/C8H11NO3S2/c9-8-3-1-2-7(6-8)4-5-13-14(10,11)12/h1-3,6H,4-5,9H2,(H-,10,11,12)/p+1
InChIKeyLZXWKUATJRITGP-UHFFFAOYSA-O
MW234.32 g/mol
LogP1.04
Rot. Bonds3

About 2-(3-aminophenyl)ethyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium

2-(3-aminophenyl)ethyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium (PubChem CID 172763547) has the molecular formula C8H12NO3S2+ and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-(3-aminophenyl)ethyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium.

Molecular Properties

Compound Name2-(3-aminophenyl)ethyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium
PubChem CID172763547
Molecular FormulaC8H12NO3S2+
Molecular Weight234.32 g/mol
Exact Mass234.03
IUPAC Name2-(3-aminophenyl)ethyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium
SMILESNc1cccc(CC[S+]=S(=O)(O)O)c1
InChIInChI=1S/C8H11NO3S2/c9-8-3-1-2-7(6-8)4-5-13-14(10,11)12/h1-3,6H,4-5,9H2,(H-,10,11,12)/p+1
InChIKeyLZXWKUATJRITGP-UHFFFAOYSA-O
XLogP1.04
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminophenyl)propyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium
CID 172682666
2-(3,5-diaminophenyl)ethyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium
CID 172721523
2-(3-aminophenyl)ethanol;methoxymethane;sulfuric acid
CID 174531773
3-(3-aminophenyl)propan-1-ol
CID 10103334
(3,5-diaminophenyl)methyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium
CID 172685546
2-(3-aminophenyl)ethylphosphonic acid
CID 162391704
3-(hydroxysulfonothioyloxymethyl)aniline
CID 154085420
6-(3-aminophenyl)hexanamide
CID 121009137
4-(3-aminophenyl)butanoic acid;hydrochloride
CID 11715486
4-[3-(3-aminophenyl)propanoylamino]benzenesulfonyl fluoride
CID 139270103
ethane;3-propylaniline;vanadium
CID 143596420
3-(3-fluoropropyl)aniline
CID 83855660

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)ethyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium?
The IUPAC name of 2-(3-aminophenyl)ethyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium (CID 172763547) is 2-(3-aminophenyl)ethyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium.
What is the SMILES notation for 2-(3-aminophenyl)ethyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium?
The canonical SMILES for 2-(3-aminophenyl)ethyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium is Nc1cccc(CC[S+]=S(=O)(O)O)c1.
What is the InChIKey of 2-(3-aminophenyl)ethyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium?
The InChIKey is LZXWKUATJRITGP-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H11NO3S2/c9-8-3-1-2-7(6-8)4-5-13-14(10,11)12/h1-3,6H,4-5,9H2,(H-,10,11,12)/p+1.
What are the key properties of 2-(3-aminophenyl)ethyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium?
2-(3-aminophenyl)ethyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium has a molecular weight of 234.32 g/mol, XLogP of 1.04, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)ethyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium is sourced from PubChem (CID 172763547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).