3-ethyl-2-(2-nitroethylsulfanyl)benzenecarbothioyl bromide

C11H12BrNO2S2 — CID 163772562

IUPAC3-ethyl-2-(2-nitroethylsulfanyl)benzenecarbothioyl bromide
SMILESCCc1cccc(C(=S)Br)c1SCC[N+](=O)[O-]
InChIInChI=1S/C11H12BrNO2S2/c1-2-8-4-3-5-9(11(12)16)10(8)17-7-6-13(14)15/h3-5H,2,6-7H2,1H3
InChIKeyMHRMBYPSYWEHKU-UHFFFAOYSA-N
MW334.26 g/mol
LogP3.69
Rot. Bonds6

About 3-ethyl-2-(2-nitroethylsulfanyl)benzenecarbothioyl bromide

3-ethyl-2-(2-nitroethylsulfanyl)benzenecarbothioyl bromide (PubChem CID 163772562) has the molecular formula C11H12BrNO2S2 and a molecular weight of 334.26 g/mol. Its IUPAC name is 3-ethyl-2-(2-nitroethylsulfanyl)benzenecarbothioyl bromide.

Molecular Properties

Compound Name3-ethyl-2-(2-nitroethylsulfanyl)benzenecarbothioyl bromide
PubChem CID163772562
Molecular FormulaC11H12BrNO2S2
Molecular Weight334.26 g/mol
Exact Mass332.95
IUPAC Name3-ethyl-2-(2-nitroethylsulfanyl)benzenecarbothioyl bromide
SMILESCCc1cccc(C(=S)Br)c1SCC[N+](=O)[O-]
InChIInChI=1S/C11H12BrNO2S2/c1-2-8-4-3-5-9(11(12)16)10(8)17-7-6-13(14)15/h3-5H,2,6-7H2,1H3
InChIKeyMHRMBYPSYWEHKU-UHFFFAOYSA-N
XLogP3.69
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-2-(2-nitroethylsulfanyl)benzene
CID 139608113
3-ethyl-2-nitrobenzoyl chloride
CID 139644229
2-ethylbenzenecarbothioyl chloride
CID 23333077
nitro 2-carbonochloridoyl-3-ethylbenzoate
CID 174639850
(E)-(2,6-diethylphenyl)-[(2,6-diethylphenyl)-oxidoazaniumylidene]-oxidoazanium
CID 135743957
acetyl 3-ethyl-2-nitrobenzoate
CID 54068023
nitro 3-ethyl-2-(hydroxymethyl)benzoate
CID 174717510
[2-nitro-1-(2-nitroethylsulfanyl)ethyl]benzene
CID 86219122
2-bromo-1-(2-bromo-3-ethylphenyl)ethanone
CID 130066516
[(Z)-1-(2-ethylphenyl)propylideneamino]thiourea
CID 121010367
2-(bromomethyl)-1-ethyl-3-nitrobenzene
CID 129096805
2,3-diethylbenzamide;hydrofluoride
CID 175203586

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(2-nitroethylsulfanyl)benzenecarbothioyl bromide?
The IUPAC name of 3-ethyl-2-(2-nitroethylsulfanyl)benzenecarbothioyl bromide (CID 163772562) is 3-ethyl-2-(2-nitroethylsulfanyl)benzenecarbothioyl bromide.
What is the SMILES notation for 3-ethyl-2-(2-nitroethylsulfanyl)benzenecarbothioyl bromide?
The canonical SMILES for 3-ethyl-2-(2-nitroethylsulfanyl)benzenecarbothioyl bromide is CCc1cccc(C(=S)Br)c1SCC[N+](=O)[O-].
What is the InChIKey of 3-ethyl-2-(2-nitroethylsulfanyl)benzenecarbothioyl bromide?
The InChIKey is MHRMBYPSYWEHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2S2/c1-2-8-4-3-5-9(11(12)16)10(8)17-7-6-13(14)15/h3-5H,2,6-7H2,1H3.
What are the key properties of 3-ethyl-2-(2-nitroethylsulfanyl)benzenecarbothioyl bromide?
3-ethyl-2-(2-nitroethylsulfanyl)benzenecarbothioyl bromide has a molecular weight of 334.26 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(2-nitroethylsulfanyl)benzenecarbothioyl bromide is sourced from PubChem (CID 163772562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).