1-(bromomethyl)-2-(tert-butylsulfanylmethyl)-4-nitrobenzene

C12H16BrNO2S — CID 58372814

IUPAC1-(bromomethyl)-2-(tert-butylsulfanylmethyl)-4-nitrobenzene
SMILESCC(C)(C)SCc1cc([N+](=O)[O-])ccc1CBr
InChIInChI=1S/C12H16BrNO2S/c1-12(2,3)17-8-10-6-11(14(15)16)5-4-9(10)7-13/h4-6H,7-8H2,1-3H3
InChIKeyCCOWEVRFWQZPNH-UHFFFAOYSA-N
MW318.24 g/mol
LogP4.52
Rot. Bonds4

About 1-(bromomethyl)-2-(tert-butylsulfanylmethyl)-4-nitrobenzene

1-(bromomethyl)-2-(tert-butylsulfanylmethyl)-4-nitrobenzene (PubChem CID 58372814) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is 1-(bromomethyl)-2-(tert-butylsulfanylmethyl)-4-nitrobenzene.

Molecular Properties

Compound Name1-(bromomethyl)-2-(tert-butylsulfanylmethyl)-4-nitrobenzene
PubChem CID58372814
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Name1-(bromomethyl)-2-(tert-butylsulfanylmethyl)-4-nitrobenzene
SMILESCC(C)(C)SCc1cc([N+](=O)[O-])ccc1CBr
InChIInChI=1S/C12H16BrNO2S/c1-12(2,3)17-8-10-6-11(14(15)16)5-4-9(10)7-13/h4-6H,7-8H2,1-3H3
InChIKeyCCOWEVRFWQZPNH-UHFFFAOYSA-N
XLogP4.52
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

1,2-bis(bromomethyl)-4-nitrobenzene;ethane
CID 143301979
1-bromo-3-[2-(bromomethyl)-5-nitrophenyl]propan-2-one
CID 131513829
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718
2-(bromomethyl)-4-nitro-1-propoxybenzene
CID 43473042
2-(bromomethyl)-4-nitro-1-phenylbenzene
CID 14317417
1-(methylsulfanylmethyl)-2,4-dinitrobenzene
CID 20768719
1-[2,2-bis(methylsulfanyl)propyl]-2,4-dinitrobenzene
CID 134881378
1-(bromomethyl)-3-nitronaphthalene
CID 12749181
2-(bromomethyl)-1-(2-methylsulfanylphenoxy)-4-nitrobenzene
CID 107088524
[2-(2-bromoethyl)-4-nitrophenyl]methoxy-tert-butyl-dimethylsilane
CID 167525353
2-(bromomethyl)-N-(3,5-dimethylphenyl)-N-methyl-4-nitroaniline
CID 107082535
2-(bromomethyl)-4-nitro-1-nonoxybenzene
CID 3536348

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-2-(tert-butylsulfanylmethyl)-4-nitrobenzene?
The IUPAC name of 1-(bromomethyl)-2-(tert-butylsulfanylmethyl)-4-nitrobenzene (CID 58372814) is 1-(bromomethyl)-2-(tert-butylsulfanylmethyl)-4-nitrobenzene.
What is the SMILES notation for 1-(bromomethyl)-2-(tert-butylsulfanylmethyl)-4-nitrobenzene?
The canonical SMILES for 1-(bromomethyl)-2-(tert-butylsulfanylmethyl)-4-nitrobenzene is CC(C)(C)SCc1cc([N+](=O)[O-])ccc1CBr.
What is the InChIKey of 1-(bromomethyl)-2-(tert-butylsulfanylmethyl)-4-nitrobenzene?
The InChIKey is CCOWEVRFWQZPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-12(2,3)17-8-10-6-11(14(15)16)5-4-9(10)7-13/h4-6H,7-8H2,1-3H3.
What are the key properties of 1-(bromomethyl)-2-(tert-butylsulfanylmethyl)-4-nitrobenzene?
1-(bromomethyl)-2-(tert-butylsulfanylmethyl)-4-nitrobenzene has a molecular weight of 318.24 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2-(tert-butylsulfanylmethyl)-4-nitrobenzene is sourced from PubChem (CID 58372814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).