S-ethyl 2-ethyl-3,5-dinitrobenzenecarbothioate

C11H12N2O5S — CID 57138084

IUPACS-ethyl 2-ethyl-3,5-dinitrobenzenecarbothioate
SMILESCCSC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1CC
InChIInChI=1S/C11H12N2O5S/c1-3-8-9(11(14)19-4-2)5-7(12(15)16)6-10(8)13(17)18/h5-6H,3-4H2,1-2H3
InChIKeyBPOLNEZGMWSOQU-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.96
Rot. Bonds5

About S-ethyl 2-ethyl-3,5-dinitrobenzenecarbothioate

S-ethyl 2-ethyl-3,5-dinitrobenzenecarbothioate (PubChem CID 57138084) has the molecular formula C11H12N2O5S and a molecular weight of 284.29 g/mol. Its IUPAC name is S-ethyl 2-ethyl-3,5-dinitrobenzenecarbothioate.

Molecular Properties

Compound NameS-ethyl 2-ethyl-3,5-dinitrobenzenecarbothioate
PubChem CID57138084
Molecular FormulaC11H12N2O5S
Molecular Weight284.29 g/mol
Exact Mass284.05
IUPAC NameS-ethyl 2-ethyl-3,5-dinitrobenzenecarbothioate
SMILESCCSC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1CC
InChIInChI=1S/C11H12N2O5S/c1-3-8-9(11(14)19-4-2)5-7(12(15)16)6-10(8)13(17)18/h5-6H,3-4H2,1-2H3
InChIKeyBPOLNEZGMWSOQU-UHFFFAOYSA-N
XLogP2.96
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-3,5-dinitrobenzoate
CID 23147658
2-ethyl-5-nitrobenzene-1,3-dicarboxylic acid
CID 154119897
1-(2-bromo-4,6-dinitrophenyl)butan-2-one
CID 130406359
dimethyl 2-ethylsulfanyl-2-(2-ethylsulfanylcarbonyl-3,5-dinitroanilino)propanedioate
CID 14910753
1-N',2-N'-dipropylethanediimidamide;2,4,6-trinitrophenol
CID 54606997
2-(2-methylpropyl)-1,3,5-trinitrobenzene
CID 91204309
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873
2-amino-N,N-diethyl-3,5-dinitrobenzamide
CID 2832206
N-ethyl-N-propan-2-ylpropan-2-amine;2,4,6-trinitrophenol
CID 19795399
thorium;2,4,6-trinitrophenol
CID 88723018
cobalt;2,4,6-trinitrophenol
CID 88826081
manganese;bis(2,4,6-trinitrophenol)
CID 131879151

Frequently Asked Questions

What is the IUPAC name of S-ethyl 2-ethyl-3,5-dinitrobenzenecarbothioate?
The IUPAC name of S-ethyl 2-ethyl-3,5-dinitrobenzenecarbothioate (CID 57138084) is S-ethyl 2-ethyl-3,5-dinitrobenzenecarbothioate.
What is the SMILES notation for S-ethyl 2-ethyl-3,5-dinitrobenzenecarbothioate?
The canonical SMILES for S-ethyl 2-ethyl-3,5-dinitrobenzenecarbothioate is CCSC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1CC.
What is the InChIKey of S-ethyl 2-ethyl-3,5-dinitrobenzenecarbothioate?
The InChIKey is BPOLNEZGMWSOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5S/c1-3-8-9(11(14)19-4-2)5-7(12(15)16)6-10(8)13(17)18/h5-6H,3-4H2,1-2H3.
What are the key properties of S-ethyl 2-ethyl-3,5-dinitrobenzenecarbothioate?
S-ethyl 2-ethyl-3,5-dinitrobenzenecarbothioate has a molecular weight of 284.29 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 2-ethyl-3,5-dinitrobenzenecarbothioate is sourced from PubChem (CID 57138084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).