bis(2-hydroxyethyl)azanium;2-(2,4-dinitrophenyl)ethanethioate

C12H17N3O7S — CID 23623566

IUPACbis(2-hydroxyethyl)azanium;2-(2,4-dinitrophenyl)ethanethioate
SMILESO=C([S-])Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].OCC[NH2+]CCO
InChIInChI=1S/C8H6N2O5S.C4H11NO2/c11-8(16)3-5-1-2-6(9(12)13)4-7(5)10(14)15;6-3-1-5-2-4-7/h1-2,4H,3H2,(H,11,16);5-7H,1-4H2
InChIKeyGPYBLXMDNWNDNB-UHFFFAOYSA-N
MW347.35 g/mol
LogP-1.35
Rot. Bonds8

About bis(2-hydroxyethyl)azanium;2-(2,4-dinitrophenyl)ethanethioate

bis(2-hydroxyethyl)azanium;2-(2,4-dinitrophenyl)ethanethioate (PubChem CID 23623566) has the molecular formula C12H17N3O7S and a molecular weight of 347.35 g/mol. Its IUPAC name is bis(2-hydroxyethyl)azanium;2-(2,4-dinitrophenyl)ethanethioate.

Molecular Properties

Compound Namebis(2-hydroxyethyl)azanium;2-(2,4-dinitrophenyl)ethanethioate
PubChem CID23623566
Molecular FormulaC12H17N3O7S
Molecular Weight347.35 g/mol
Exact Mass347.08
IUPAC Namebis(2-hydroxyethyl)azanium;2-(2,4-dinitrophenyl)ethanethioate
SMILESO=C([S-])Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].OCC[NH2+]CCO
InChIInChI=1S/C8H6N2O5S.C4H11NO2/c11-8(16)3-5-1-2-6(9(12)13)4-7(5)10(14)15;6-3-1-5-2-4-7/h1-2,4H,3H2,(H,11,16);5-7H,1-4H2
InChIKeyGPYBLXMDNWNDNB-UHFFFAOYSA-N
XLogP-1.35
TPSA160.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 5-1.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

5-(2,4-dinitrophenyl)pentan-1-ol
CID 86720802
4-(2,4-dinitrophenyl)butan-2-one
CID 66223072
(NZ)-N-[1-(2,4-dinitrophenyl)propan-2-ylidene]hydroxylamine
CID 5355471
2-[(2,4-dinitrophenyl)methylsulfinyl]acetic acid
CID 66222017
1-(2-fluoroethyl)-2,4-dinitrobenzene
CID 14809005
2-(2,4-dinitrophenyl)acetonitrile
CID 5129344
2-(2,4-dinitrophenyl)-N,N-bis(prop-2-enyl)acetamide
CID 4628427
2-(2,4-dinitrophenyl)acetic acid;ethyl 2-(2,4-dinitrophenyl)acetate
CID 173386473
2-amino-3-(2,4-dinitrophenyl)propanamide
CID 66222854
2-(2,4-dinitrophenyl)-N-(4-methoxyphenyl)acetamide
CID 4629043
1-(methylsulfanylmethyl)-2,4-dinitrobenzene
CID 20768719
4-(2,4-dinitrophenyl)butan-2-ol
CID 66223081

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)azanium;2-(2,4-dinitrophenyl)ethanethioate?
The IUPAC name of bis(2-hydroxyethyl)azanium;2-(2,4-dinitrophenyl)ethanethioate (CID 23623566) is bis(2-hydroxyethyl)azanium;2-(2,4-dinitrophenyl)ethanethioate.
What is the SMILES notation for bis(2-hydroxyethyl)azanium;2-(2,4-dinitrophenyl)ethanethioate?
The canonical SMILES for bis(2-hydroxyethyl)azanium;2-(2,4-dinitrophenyl)ethanethioate is O=C([S-])Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].OCC[NH2+]CCO.
What is the InChIKey of bis(2-hydroxyethyl)azanium;2-(2,4-dinitrophenyl)ethanethioate?
The InChIKey is GPYBLXMDNWNDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O5S.C4H11NO2/c11-8(16)3-5-1-2-6(9(12)13)4-7(5)10(14)15;6-3-1-5-2-4-7/h1-2,4H,3H2,(H,11,16);5-7H,1-4H2.
What are the key properties of bis(2-hydroxyethyl)azanium;2-(2,4-dinitrophenyl)ethanethioate?
bis(2-hydroxyethyl)azanium;2-(2,4-dinitrophenyl)ethanethioate has a molecular weight of 347.35 g/mol, XLogP of -1.35, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)azanium;2-(2,4-dinitrophenyl)ethanethioate is sourced from PubChem (CID 23623566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).