N-(4-bromo-3-methylsulfanylbut-2-en-2-yl)methanimine

C6H10BrNS — CID 91325584

IUPACN-(4-bromo-3-methylsulfanylbut-2-en-2-yl)methanimine
SMILESC=NC(C)=C(CBr)SC
InChIInChI=1S/C6H10BrNS/c1-5(8-2)6(4-7)9-3/h2,4H2,1,3H3
InChIKeyZJUPMMKWOKRWIU-UHFFFAOYSA-N
MW208.12 g/mol
LogP2.68
Rot. Bonds3

About N-(4-bromo-3-methylsulfanylbut-2-en-2-yl)methanimine

N-(4-bromo-3-methylsulfanylbut-2-en-2-yl)methanimine (PubChem CID 91325584) has the molecular formula C6H10BrNS and a molecular weight of 208.12 g/mol. Its IUPAC name is N-(4-bromo-3-methylsulfanylbut-2-en-2-yl)methanimine.

Molecular Properties

Compound NameN-(4-bromo-3-methylsulfanylbut-2-en-2-yl)methanimine
PubChem CID91325584
Molecular FormulaC6H10BrNS
Molecular Weight208.12 g/mol
Exact Mass206.97
IUPAC NameN-(4-bromo-3-methylsulfanylbut-2-en-2-yl)methanimine
SMILESC=NC(C)=C(CBr)SC
InChIInChI=1S/C6H10BrNS/c1-5(8-2)6(4-7)9-3/h2,4H2,1,3H3
InChIKeyZJUPMMKWOKRWIU-UHFFFAOYSA-N
XLogP2.68
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.12
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylsulfanylbut-2-en-2-yl)methanimine?
The IUPAC name of N-(4-bromo-3-methylsulfanylbut-2-en-2-yl)methanimine (CID 91325584) is N-(4-bromo-3-methylsulfanylbut-2-en-2-yl)methanimine.
What is the SMILES notation for N-(4-bromo-3-methylsulfanylbut-2-en-2-yl)methanimine?
The canonical SMILES for N-(4-bromo-3-methylsulfanylbut-2-en-2-yl)methanimine is C=NC(C)=C(CBr)SC.
What is the InChIKey of N-(4-bromo-3-methylsulfanylbut-2-en-2-yl)methanimine?
The InChIKey is ZJUPMMKWOKRWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrNS/c1-5(8-2)6(4-7)9-3/h2,4H2,1,3H3.
What are the key properties of N-(4-bromo-3-methylsulfanylbut-2-en-2-yl)methanimine?
N-(4-bromo-3-methylsulfanylbut-2-en-2-yl)methanimine has a molecular weight of 208.12 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylsulfanylbut-2-en-2-yl)methanimine is sourced from PubChem (CID 91325584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).