ethylbenzene;[5-(2-methylpropyl)thiophen-2-yl]methanimine

C17H23NS — CID 143552932

IUPACethylbenzene;[5-(2-methylpropyl)thiophen-2-yl]methanimine
SMILESCCc1ccccc1.[H]/N=C/c1ccc(CC(C)C)s1
InChIInChI=1S/C9H13NS.C8H10/c1-7(2)5-8-3-4-9(6-10)11-8;1-2-8-6-4-3-5-7-8/h3-4,6-7,10H,5H2,1-2H3;3-7H,2H2,1H3/b10-6+;
InChIKeyAWLUUTAQGZUDAP-AAGWESIMSA-N
MW273.44 g/mol
LogP5.19
Rot. Bonds4

About ethylbenzene;[5-(2-methylpropyl)thiophen-2-yl]methanimine

ethylbenzene;[5-(2-methylpropyl)thiophen-2-yl]methanimine (PubChem CID 143552932) has the molecular formula C17H23NS and a molecular weight of 273.44 g/mol. Its IUPAC name is ethylbenzene;[5-(2-methylpropyl)thiophen-2-yl]methanimine.

Molecular Properties

Compound Nameethylbenzene;[5-(2-methylpropyl)thiophen-2-yl]methanimine
PubChem CID143552932
Molecular FormulaC17H23NS
Molecular Weight273.44 g/mol
Exact Mass273.16
IUPAC Nameethylbenzene;[5-(2-methylpropyl)thiophen-2-yl]methanimine
SMILESCCc1ccccc1.[H]/N=C/c1ccc(CC(C)C)s1
InChIInChI=1S/C9H13NS.C8H10/c1-7(2)5-8-3-4-9(6-10)11-8;1-2-8-6-4-3-5-7-8/h3-4,6-7,10H,5H2,1-2H3;3-7H,2H2,1H3/b10-6+;
InChIKeyAWLUUTAQGZUDAP-AAGWESIMSA-N
XLogP5.19
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.44
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 ethylbenzene;[5-(2-methylpropyl)thiophen-2-yl]methanimine?
The IUPAC name of ethylbenzene;[5-(2-methylpropyl)thiophen-2-yl]methanimine (CID 143552932) is ethylbenzene;[5-(2-methylpropyl)thiophen-2-yl]methanimine.
What is the SMILES notation for ethylbenzene;[5-(2-methylpropyl)thiophen-2-yl]methanimine?
The canonical SMILES for ethylbenzene;[5-(2-methylpropyl)thiophen-2-yl]methanimine is CCc1ccccc1.[H]/N=C/c1ccc(CC(C)C)s1.
What is the InChIKey of ethylbenzene;[5-(2-methylpropyl)thiophen-2-yl]methanimine?
The InChIKey is AWLUUTAQGZUDAP-AAGWESIMSA-N. The full InChI is InChI=1S/C9H13NS.C8H10/c1-7(2)5-8-3-4-9(6-10)11-8;1-2-8-6-4-3-5-7-8/h3-4,6-7,10H,5H2,1-2H3;3-7H,2H2,1H3/b10-6+;.
What are the key properties of ethylbenzene;[5-(2-methylpropyl)thiophen-2-yl]methanimine?
ethylbenzene;[5-(2-methylpropyl)thiophen-2-yl]methanimine has a molecular weight of 273.44 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethylbenzene;[5-(2-methylpropyl)thiophen-2-yl]methanimine is sourced from PubChem (CID 143552932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).