4-(bromomethyl)-2-(3-ethylsulfanylpropoxy)-1-nitrobenzene

C12H16BrNO3S — CID 113473816

IUPAC4-(bromomethyl)-2-(3-ethylsulfanylpropoxy)-1-nitrobenzene
SMILESCCSCCCOc1cc(CBr)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16BrNO3S/c1-2-18-7-3-6-17-12-8-10(9-13)4-5-11(12)14(15)16/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeyXYCPAZZKLFXJQF-UHFFFAOYSA-N
MW334.24 g/mol
LogP4.01
Rot. Bonds8

About 4-(bromomethyl)-2-(3-ethylsulfanylpropoxy)-1-nitrobenzene

4-(bromomethyl)-2-(3-ethylsulfanylpropoxy)-1-nitrobenzene (PubChem CID 113473816) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is 4-(bromomethyl)-2-(3-ethylsulfanylpropoxy)-1-nitrobenzene.

Molecular Properties

Compound Name4-(bromomethyl)-2-(3-ethylsulfanylpropoxy)-1-nitrobenzene
PubChem CID113473816
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC Name4-(bromomethyl)-2-(3-ethylsulfanylpropoxy)-1-nitrobenzene
SMILESCCSCCCOc1cc(CBr)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16BrNO3S/c1-2-18-7-3-6-17-12-8-10(9-13)4-5-11(12)14(15)16/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeyXYCPAZZKLFXJQF-UHFFFAOYSA-N
XLogP4.01
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-1-nitro-2-propoxybenzene
CID 62114866
4-(bromomethyl)-1-nitro-2-(2-phenoxyethoxy)benzene
CID 62114705
2-[[5-(bromomethyl)-2-nitrophenoxy]methyl]-5-ethylthiophene
CID 63534712
4-(bromomethyl)-1-nitro-2-propan-2-yloxybenzene
CID 62115041
5-[2-[5-(bromomethyl)-2-nitrophenoxy]ethyl]-1-methylpyrazole
CID 103003781
(4-nitro-3-pentoxyphenyl)methanol
CID 62115918
2-[2-[5-(bromomethyl)-2-nitrophenoxy]ethyl]pyridine
CID 62116788
[5-(bromomethyl)-2-nitrophenyl] acetate
CID 15269470
2-(3-ethylsulfanylpropoxy)-5-nitrobenzaldehyde
CID 113242780
[3-(3-methoxypropoxy)-4-nitrophenyl]methanamine
CID 62116550
2-[[5-(bromomethyl)-2-nitrophenoxy]methyl]-1,3-difluorobenzene
CID 114930608
4-(bromomethyl)-2-[(4-chloro-2-fluorophenyl)methoxy]-1-nitrobenzene
CID 114850357

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-(3-ethylsulfanylpropoxy)-1-nitrobenzene?
The IUPAC name of 4-(bromomethyl)-2-(3-ethylsulfanylpropoxy)-1-nitrobenzene (CID 113473816) is 4-(bromomethyl)-2-(3-ethylsulfanylpropoxy)-1-nitrobenzene.
What is the SMILES notation for 4-(bromomethyl)-2-(3-ethylsulfanylpropoxy)-1-nitrobenzene?
The canonical SMILES for 4-(bromomethyl)-2-(3-ethylsulfanylpropoxy)-1-nitrobenzene is CCSCCCOc1cc(CBr)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(bromomethyl)-2-(3-ethylsulfanylpropoxy)-1-nitrobenzene?
The InChIKey is XYCPAZZKLFXJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3S/c1-2-18-7-3-6-17-12-8-10(9-13)4-5-11(12)14(15)16/h4-5,8H,2-3,6-7,9H2,1H3.
What are the key properties of 4-(bromomethyl)-2-(3-ethylsulfanylpropoxy)-1-nitrobenzene?
4-(bromomethyl)-2-(3-ethylsulfanylpropoxy)-1-nitrobenzene has a molecular weight of 334.24 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2-(3-ethylsulfanylpropoxy)-1-nitrobenzene is sourced from PubChem (CID 113473816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).