N-tert-butyl-2-(4-methoxyphenyl)-3-methylsulfanylcyclobut-2-en-1-imine

C16H21NOS — CID 821512

IUPACN-tert-butyl-2-(4-methoxyphenyl)-3-methylsulfanylcyclobut-2-en-1-imine
SMILESCOc1ccc(C2=C(SC)C/C2=N\C(C)(C)C)cc1
InChIInChI=1S/C16H21NOS/c1-16(2,3)17-13-10-14(19-5)15(13)11-6-8-12(18-4)9-7-11/h6-9H,10H2,1-5H3/b17-13+
InChIKeyVAFXEDSHHMPNAU-GHRIWEEISA-N
MW275.42 g/mol
LogP4.41
Rot. Bonds3

About N-tert-butyl-2-(4-methoxyphenyl)-3-methylsulfanylcyclobut-2-en-1-imine

N-tert-butyl-2-(4-methoxyphenyl)-3-methylsulfanylcyclobut-2-en-1-imine (PubChem CID 821512) has the molecular formula C16H21NOS and a molecular weight of 275.42 g/mol. Its IUPAC name is N-tert-butyl-2-(4-methoxyphenyl)-3-methylsulfanylcyclobut-2-en-1-imine.

Molecular Properties

Compound NameN-tert-butyl-2-(4-methoxyphenyl)-3-methylsulfanylcyclobut-2-en-1-imine
PubChem CID821512
Molecular FormulaC16H21NOS
Molecular Weight275.42 g/mol
Exact Mass275.13
IUPAC NameN-tert-butyl-2-(4-methoxyphenyl)-3-methylsulfanylcyclobut-2-en-1-imine
SMILESCOc1ccc(C2=C(SC)C/C2=N\C(C)(C)C)cc1
InChIInChI=1S/C16H21NOS/c1-16(2,3)17-13-10-14(19-5)15(13)11-6-8-12(18-4)9-7-11/h6-9H,10H2,1-5H3/b17-13+
InChIKeyVAFXEDSHHMPNAU-GHRIWEEISA-N
XLogP4.41
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(4-methoxyphenyl)-3-methylsulfanylcyclobut-2-en-1-imine?
The IUPAC name of N-tert-butyl-2-(4-methoxyphenyl)-3-methylsulfanylcyclobut-2-en-1-imine (CID 821512) is N-tert-butyl-2-(4-methoxyphenyl)-3-methylsulfanylcyclobut-2-en-1-imine.
What is the SMILES notation for N-tert-butyl-2-(4-methoxyphenyl)-3-methylsulfanylcyclobut-2-en-1-imine?
The canonical SMILES for N-tert-butyl-2-(4-methoxyphenyl)-3-methylsulfanylcyclobut-2-en-1-imine is COc1ccc(C2=C(SC)C/C2=N\C(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-2-(4-methoxyphenyl)-3-methylsulfanylcyclobut-2-en-1-imine?
The InChIKey is VAFXEDSHHMPNAU-GHRIWEEISA-N. The full InChI is InChI=1S/C16H21NOS/c1-16(2,3)17-13-10-14(19-5)15(13)11-6-8-12(18-4)9-7-11/h6-9H,10H2,1-5H3/b17-13+.
What are the key properties of N-tert-butyl-2-(4-methoxyphenyl)-3-methylsulfanylcyclobut-2-en-1-imine?
N-tert-butyl-2-(4-methoxyphenyl)-3-methylsulfanylcyclobut-2-en-1-imine has a molecular weight of 275.42 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(4-methoxyphenyl)-3-methylsulfanylcyclobut-2-en-1-imine is sourced from PubChem (CID 821512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).