2-[3-(ethylamino)phenyl]sulfanylethyl hydrogen sulfate

C10H15NO4S2 — CID 143307437

IUPAC2-[3-(ethylamino)phenyl]sulfanylethyl hydrogen sulfate
SMILESCCNc1cccc(SCCOS(=O)(=O)O)c1
InChIInChI=1S/C10H15NO4S2/c1-2-11-9-4-3-5-10(8-9)16-7-6-15-17(12,13)14/h3-5,8,11H,2,6-7H2,1H3,(H,12,13,14)
InChIKeyWFBAEYAFRNHTIF-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.03
Rot. Bonds7

About 2-[3-(ethylamino)phenyl]sulfanylethyl hydrogen sulfate

2-[3-(ethylamino)phenyl]sulfanylethyl hydrogen sulfate (PubChem CID 143307437) has the molecular formula C10H15NO4S2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 2-[3-(ethylamino)phenyl]sulfanylethyl hydrogen sulfate.

Molecular Properties

Compound Name2-[3-(ethylamino)phenyl]sulfanylethyl hydrogen sulfate
PubChem CID143307437
Molecular FormulaC10H15NO4S2
Molecular Weight277.37 g/mol
Exact Mass277.04
IUPAC Name2-[3-(ethylamino)phenyl]sulfanylethyl hydrogen sulfate
SMILESCCNc1cccc(SCCOS(=O)(=O)O)c1
InChIInChI=1S/C10H15NO4S2/c1-2-11-9-4-3-5-10(8-9)16-7-6-15-17(12,13)14/h3-5,8,11H,2,6-7H2,1H3,(H,12,13,14)
InChIKeyWFBAEYAFRNHTIF-UHFFFAOYSA-N
XLogP2.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-(ethylamino)phenyl]sulfonylethyl hydrogen sulfate
CID 2734263
N-ethyl-3-methylaniline;sulfuric acid
CID 161001051
bis(N-ethylaniline);sulfuric acid
CID 172710683
bis(N-ethylaniline);sulfuric acid;dihydrate
CID 172803236
N-ethyl-3-methylaniline;4-methylbenzenesulfonic acid
CID 162312873
3-(ethylamino)phenol
CID 578991
N-ethyl-3-(2-methoxyethyl)aniline
CID 151111867
N-[[3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]methyl]ethanamine
CID 112591913
3-methylsulfanyl-N-(2-phenylsulfanylethyl)aniline
CID 79212652
1,2-dimethyl-4-propylsulfanylbenzene;ethane;methanesulfonic acid
CID 144520473
tert-butyl 3-(ethylamino)benzoate
CID 18375541
methyl 4-(3-methylsulfanylanilino)butanoate
CID 43377793

Frequently Asked Questions

What is the IUPAC name of 2-[3-(ethylamino)phenyl]sulfanylethyl hydrogen sulfate?
The IUPAC name of 2-[3-(ethylamino)phenyl]sulfanylethyl hydrogen sulfate (CID 143307437) is 2-[3-(ethylamino)phenyl]sulfanylethyl hydrogen sulfate.
What is the SMILES notation for 2-[3-(ethylamino)phenyl]sulfanylethyl hydrogen sulfate?
The canonical SMILES for 2-[3-(ethylamino)phenyl]sulfanylethyl hydrogen sulfate is CCNc1cccc(SCCOS(=O)(=O)O)c1.
What is the InChIKey of 2-[3-(ethylamino)phenyl]sulfanylethyl hydrogen sulfate?
The InChIKey is WFBAEYAFRNHTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4S2/c1-2-11-9-4-3-5-10(8-9)16-7-6-15-17(12,13)14/h3-5,8,11H,2,6-7H2,1H3,(H,12,13,14).
What are the key properties of 2-[3-(ethylamino)phenyl]sulfanylethyl hydrogen sulfate?
2-[3-(ethylamino)phenyl]sulfanylethyl hydrogen sulfate has a molecular weight of 277.37 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(ethylamino)phenyl]sulfanylethyl hydrogen sulfate is sourced from PubChem (CID 143307437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).