ethyl-(2-hydroxyethyl)-dithiophen-2-ylazanium;methyl sulfate

C13H19NO5S3 — CID 175921455

IUPACethyl-(2-hydroxyethyl)-dithiophen-2-ylazanium;methyl sulfate
SMILESCC[N+](CCO)(c1cccs1)c1cccs1.COS(=O)(=O)[O-]
InChIInChI=1S/C12H16NOS2.CH4O4S/c1-2-13(7-8-14,11-5-3-9-15-11)12-6-4-10-16-12;1-5-6(2,3)4/h3-6,9-10,14H,2,7-8H2,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyVHYVFXVEVDSIKR-UHFFFAOYSA-M
MW365.50 g/mol
LogP2.55
Rot. Bonds6

About ethyl-(2-hydroxyethyl)-dithiophen-2-ylazanium;methyl sulfate

ethyl-(2-hydroxyethyl)-dithiophen-2-ylazanium;methyl sulfate (PubChem CID 175921455) has the molecular formula C13H19NO5S3 and a molecular weight of 365.50 g/mol. Its IUPAC name is ethyl-(2-hydroxyethyl)-dithiophen-2-ylazanium;methyl sulfate.

Molecular Properties

Compound Nameethyl-(2-hydroxyethyl)-dithiophen-2-ylazanium;methyl sulfate
PubChem CID175921455
Molecular FormulaC13H19NO5S3
Molecular Weight365.50 g/mol
Exact Mass365.04
IUPAC Nameethyl-(2-hydroxyethyl)-dithiophen-2-ylazanium;methyl sulfate
SMILESCC[N+](CCO)(c1cccs1)c1cccs1.COS(=O)(=O)[O-]
InChIInChI=1S/C12H16NOS2.CH4O4S/c1-2-13(7-8-14,11-5-3-9-15-11)12-6-4-10-16-12;1-5-6(2,3)4/h3-6,9-10,14H,2,7-8H2,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyVHYVFXVEVDSIKR-UHFFFAOYSA-M
XLogP2.55
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl-(2-hydroxyethyl)-dithiophen-2-ylazanium;methyl sulfate?
The IUPAC name of ethyl-(2-hydroxyethyl)-dithiophen-2-ylazanium;methyl sulfate (CID 175921455) is ethyl-(2-hydroxyethyl)-dithiophen-2-ylazanium;methyl sulfate.
What is the SMILES notation for ethyl-(2-hydroxyethyl)-dithiophen-2-ylazanium;methyl sulfate?
The canonical SMILES for ethyl-(2-hydroxyethyl)-dithiophen-2-ylazanium;methyl sulfate is CC[N+](CCO)(c1cccs1)c1cccs1.COS(=O)(=O)[O-].
What is the InChIKey of ethyl-(2-hydroxyethyl)-dithiophen-2-ylazanium;methyl sulfate?
The InChIKey is VHYVFXVEVDSIKR-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16NOS2.CH4O4S/c1-2-13(7-8-14,11-5-3-9-15-11)12-6-4-10-16-12;1-5-6(2,3)4/h3-6,9-10,14H,2,7-8H2,1H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of ethyl-(2-hydroxyethyl)-dithiophen-2-ylazanium;methyl sulfate?
ethyl-(2-hydroxyethyl)-dithiophen-2-ylazanium;methyl sulfate has a molecular weight of 365.50 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-(2-hydroxyethyl)-dithiophen-2-ylazanium;methyl sulfate is sourced from PubChem (CID 175921455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).