ethyl-(2-hydroxyethyl)-dithiophen-2-ylazanium

C12H16NOS2+ — CID 175921456

IUPACethyl-(2-hydroxyethyl)-dithiophen-2-ylazanium
SMILESCC[N+](CCO)(c1cccs1)c1cccs1
InChIInChI=1S/C12H16NOS2/c1-2-13(7-8-14,11-5-3-9-15-11)12-6-4-10-16-12/h3-6,9-10,14H,2,7-8H2,1H3/q+1
InChIKeyGXXUHYIYVGYLBL-UHFFFAOYSA-N
MW254.40 g/mol
LogP3.46
Rot. Bonds5

About ethyl-(2-hydroxyethyl)-dithiophen-2-ylazanium

ethyl-(2-hydroxyethyl)-dithiophen-2-ylazanium (PubChem CID 175921456) has the molecular formula C12H16NOS2+ and a molecular weight of 254.40 g/mol. Its IUPAC name is ethyl-(2-hydroxyethyl)-dithiophen-2-ylazanium.

Molecular Properties

Compound Nameethyl-(2-hydroxyethyl)-dithiophen-2-ylazanium
PubChem CID175921456
Molecular FormulaC12H16NOS2+
Molecular Weight254.40 g/mol
Exact Mass254.07
IUPAC Nameethyl-(2-hydroxyethyl)-dithiophen-2-ylazanium
SMILESCC[N+](CCO)(c1cccs1)c1cccs1
InChIInChI=1S/C12H16NOS2/c1-2-13(7-8-14,11-5-3-9-15-11)12-6-4-10-16-12/h3-6,9-10,14H,2,7-8H2,1H3/q+1
InChIKeyGXXUHYIYVGYLBL-UHFFFAOYSA-N
XLogP3.46
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl-(2-hydroxyethyl)-dithiophen-2-ylazanium;methyl sulfate
CID 175921455
pentane;2-thiophen-2-ylethanol
CID 70273807
1-thiophen-2-ylpropan-1-one
CID 26179
ethanamine;ethane;thiophen-2-ylmethanol
CID 143500491
S-thiophen-2-yl butanethioate
CID 87653443
(1S)-1-amino-1-thiophen-2-ylbutan-1-ol
CID 67452361
2-[(2S)-butan-2-yl]sulfanylthiophene
CID 89122667
2-methyl-1-thiophen-2-ylsulfanylbutan-2-ol
CID 114496150
3-thiophen-2-ylpropan-1-ol
CID 13109866
(2R)-2-amino-2-thiophen-2-ylbutan-1-ol
CID 55274112
1-thiophen-2-ylsulfanylpropan-2-one
CID 521033
3-amino-3-thiophen-2-ylsulfanylpentane-1,5-diol
CID 70498111

Frequently Asked Questions

What is the IUPAC name of ethyl-(2-hydroxyethyl)-dithiophen-2-ylazanium?
The IUPAC name of ethyl-(2-hydroxyethyl)-dithiophen-2-ylazanium (CID 175921456) is ethyl-(2-hydroxyethyl)-dithiophen-2-ylazanium.
What is the SMILES notation for ethyl-(2-hydroxyethyl)-dithiophen-2-ylazanium?
The canonical SMILES for ethyl-(2-hydroxyethyl)-dithiophen-2-ylazanium is CC[N+](CCO)(c1cccs1)c1cccs1.
What is the InChIKey of ethyl-(2-hydroxyethyl)-dithiophen-2-ylazanium?
The InChIKey is GXXUHYIYVGYLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16NOS2/c1-2-13(7-8-14,11-5-3-9-15-11)12-6-4-10-16-12/h3-6,9-10,14H,2,7-8H2,1H3/q+1.
What are the key properties of ethyl-(2-hydroxyethyl)-dithiophen-2-ylazanium?
ethyl-(2-hydroxyethyl)-dithiophen-2-ylazanium has a molecular weight of 254.40 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-(2-hydroxyethyl)-dithiophen-2-ylazanium is sourced from PubChem (CID 175921456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).