bromobenzene;N-tert-butylsulfanylmethanimine

C11H16BrNS — CID 174903393

IUPACbromobenzene;N-tert-butylsulfanylmethanimine
SMILESBrc1ccccc1.C=NSC(C)(C)C
InChIInChI=1S/C6H5Br.C5H11NS/c7-6-4-2-1-3-5-6;1-5(2,3)7-6-4/h1-5H;4H2,1-3H3
InChIKeyWCLBGWCQQVLQSV-UHFFFAOYSA-N
MW274.23 g/mol
LogP4.58
Rot. Bonds1

About bromobenzene;N-tert-butylsulfanylmethanimine

bromobenzene;N-tert-butylsulfanylmethanimine (PubChem CID 174903393) has the molecular formula C11H16BrNS and a molecular weight of 274.23 g/mol. Its IUPAC name is bromobenzene;N-tert-butylsulfanylmethanimine.

Molecular Properties

Compound Namebromobenzene;N-tert-butylsulfanylmethanimine
PubChem CID174903393
Molecular FormulaC11H16BrNS
Molecular Weight274.23 g/mol
Exact Mass273.02
IUPAC Namebromobenzene;N-tert-butylsulfanylmethanimine
SMILESBrc1ccccc1.C=NSC(C)(C)C
InChIInChI=1S/C6H5Br.C5H11NS/c7-6-4-2-1-3-5-6;1-5(2,3)7-6-4/h1-5H;4H2,1-3H3
InChIKeyWCLBGWCQQVLQSV-UHFFFAOYSA-N
XLogP4.58
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

bromo(413C)cyclohexatriene
CID 66995401
bromo(113C)cyclohexatriene
CID 11094888
bromobenzene;formaldehyde
CID 175054829
bromobenzene;trihydrofluoride
CID 173004651
bromobenzene;hydroiodide
CID 161399395
CID 159525408
CID 159525408
bromobenzene;hydrofluoride
CID 158803829
bromobenzene;prop-1-ene
CID 159947245
(4-bromophenyl)-tert-butylsulfanyldiazene
CID 11334787
cesium;bromobenzene;hydride
CID 174679233
CID 45052166
CID 45052166
bromobenzene;ethanol
CID 134249194

Frequently Asked Questions

What is the IUPAC name of bromobenzene;N-tert-butylsulfanylmethanimine?
The IUPAC name of bromobenzene;N-tert-butylsulfanylmethanimine (CID 174903393) is bromobenzene;N-tert-butylsulfanylmethanimine.
What is the SMILES notation for bromobenzene;N-tert-butylsulfanylmethanimine?
The canonical SMILES for bromobenzene;N-tert-butylsulfanylmethanimine is Brc1ccccc1.C=NSC(C)(C)C.
What is the InChIKey of bromobenzene;N-tert-butylsulfanylmethanimine?
The InChIKey is WCLBGWCQQVLQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Br.C5H11NS/c7-6-4-2-1-3-5-6;1-5(2,3)7-6-4/h1-5H;4H2,1-3H3.
What are the key properties of bromobenzene;N-tert-butylsulfanylmethanimine?
bromobenzene;N-tert-butylsulfanylmethanimine has a molecular weight of 274.23 g/mol, XLogP of 4.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromobenzene;N-tert-butylsulfanylmethanimine is sourced from PubChem (CID 174903393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).