1-bromo-3-ethylsulfinyl-5-nitrobenzene

C8H8BrNO3S — CID 144952018

IUPAC1-bromo-3-ethylsulfinyl-5-nitrobenzene
SMILESCCS(=O)c1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C8H8BrNO3S/c1-2-14(13)8-4-6(9)3-7(5-8)10(11)12/h3-5H,2H2,1H3
InChIKeyHMDFWPIRMZXAIX-UHFFFAOYSA-N
MW278.13 g/mol
LogP2.48
Rot. Bonds3

About 1-bromo-3-ethylsulfinyl-5-nitrobenzene

1-bromo-3-ethylsulfinyl-5-nitrobenzene (PubChem CID 144952018) has the molecular formula C8H8BrNO3S and a molecular weight of 278.13 g/mol. Its IUPAC name is 1-bromo-3-ethylsulfinyl-5-nitrobenzene.

Molecular Properties

Compound Name1-bromo-3-ethylsulfinyl-5-nitrobenzene
PubChem CID144952018
Molecular FormulaC8H8BrNO3S
Molecular Weight278.13 g/mol
Exact Mass276.94
IUPAC Name1-bromo-3-ethylsulfinyl-5-nitrobenzene
SMILESCCS(=O)c1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C8H8BrNO3S/c1-2-14(13)8-4-6(9)3-7(5-8)10(11)12/h3-5H,2H2,1H3
InChIKeyHMDFWPIRMZXAIX-UHFFFAOYSA-N
XLogP2.48
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.13
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2-bis(3-bromo-5-nitrophenyl)hydrazine
CID 176582999
3-bromo-5-nitroaniline;hydrochloride
CID 112756585
3-bromo-5-nitrobenzaldehyde;methoxymethane
CID 176928747
1-[(R)-butylsulfinyl]-4-nitrobenzene
CID 124629789
1-butylsulfinyl-4-nitrobenzene
CID 12617400
1-bromo-3-(2,2-diethoxyethoxy)-5-nitrobenzene
CID 103588990
(3-bromo-5-nitrophenyl) 2-aminobutanoate
CID 174295224
3-bromo-N-[(2R)-2-hydroxypropyl]-5-nitrobenzamide
CID 83032262
(Z)-4-(3-bromo-5-nitrophenoxy)-2-ethylbut-2-enoic acid
CID 103588428
bis(propan-1-amine);1,3,5-trinitrobenzene
CID 71444758
aniline;1-bromo-3,5-dinitrobenzene
CID 175293083
1-(3-bromo-5-nitrophenoxy)-2-methylpropan-2-amine
CID 142787277

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-ethylsulfinyl-5-nitrobenzene?
The IUPAC name of 1-bromo-3-ethylsulfinyl-5-nitrobenzene (CID 144952018) is 1-bromo-3-ethylsulfinyl-5-nitrobenzene.
What is the SMILES notation for 1-bromo-3-ethylsulfinyl-5-nitrobenzene?
The canonical SMILES for 1-bromo-3-ethylsulfinyl-5-nitrobenzene is CCS(=O)c1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-bromo-3-ethylsulfinyl-5-nitrobenzene?
The InChIKey is HMDFWPIRMZXAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO3S/c1-2-14(13)8-4-6(9)3-7(5-8)10(11)12/h3-5H,2H2,1H3.
What are the key properties of 1-bromo-3-ethylsulfinyl-5-nitrobenzene?
1-bromo-3-ethylsulfinyl-5-nitrobenzene has a molecular weight of 278.13 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-ethylsulfinyl-5-nitrobenzene is sourced from PubChem (CID 144952018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).