(Z)-2-[(E)-2-(5-methylthiophen-2-yl)ethenyl]but-2-en-1-imine

C11H13NS — CID 88964336

IUPAC(Z)-2-[(E)-2-(5-methylthiophen-2-yl)ethenyl]but-2-en-1-imine
SMILES[H]/N=C/C(=C\C)/C=C/c1ccc(C)s1
InChIInChI=1S/C11H13NS/c1-3-10(8-12)5-7-11-6-4-9(2)13-11/h3-8,12H,1-2H3/b7-5+,10-3-,12-8+
InChIKeyIADKSXMODPTPEA-XDPVHPHISA-N
MW191.30 g/mol
LogP3.67
Rot. Bonds3

About (Z)-2-[(E)-2-(5-methylthiophen-2-yl)ethenyl]but-2-en-1-imine

(Z)-2-[(E)-2-(5-methylthiophen-2-yl)ethenyl]but-2-en-1-imine (PubChem CID 88964336) has the molecular formula C11H13NS and a molecular weight of 191.30 g/mol. Its IUPAC name is (Z)-2-[(E)-2-(5-methylthiophen-2-yl)ethenyl]but-2-en-1-imine.

Molecular Properties

Compound Name(Z)-2-[(E)-2-(5-methylthiophen-2-yl)ethenyl]but-2-en-1-imine
PubChem CID88964336
Molecular FormulaC11H13NS
Molecular Weight191.30 g/mol
Exact Mass191.08
IUPAC Name(Z)-2-[(E)-2-(5-methylthiophen-2-yl)ethenyl]but-2-en-1-imine
SMILES[H]/N=C/C(=C\C)/C=C/c1ccc(C)s1
InChIInChI=1S/C11H13NS/c1-3-10(8-12)5-7-11-6-4-9(2)13-11/h3-8,12H,1-2H3/b7-5+,10-3-,12-8+
InChIKeyIADKSXMODPTPEA-XDPVHPHISA-N
XLogP3.67
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(E)-2-(5-methylthiophen-2-yl)ethenyl]but-2-en-1-imine?
The IUPAC name of (Z)-2-[(E)-2-(5-methylthiophen-2-yl)ethenyl]but-2-en-1-imine (CID 88964336) is (Z)-2-[(E)-2-(5-methylthiophen-2-yl)ethenyl]but-2-en-1-imine.
What is the SMILES notation for (Z)-2-[(E)-2-(5-methylthiophen-2-yl)ethenyl]but-2-en-1-imine?
The canonical SMILES for (Z)-2-[(E)-2-(5-methylthiophen-2-yl)ethenyl]but-2-en-1-imine is [H]/N=C/C(=C\C)/C=C/c1ccc(C)s1.
What is the InChIKey of (Z)-2-[(E)-2-(5-methylthiophen-2-yl)ethenyl]but-2-en-1-imine?
The InChIKey is IADKSXMODPTPEA-XDPVHPHISA-N. The full InChI is InChI=1S/C11H13NS/c1-3-10(8-12)5-7-11-6-4-9(2)13-11/h3-8,12H,1-2H3/b7-5+,10-3-,12-8+.
What are the key properties of (Z)-2-[(E)-2-(5-methylthiophen-2-yl)ethenyl]but-2-en-1-imine?
(Z)-2-[(E)-2-(5-methylthiophen-2-yl)ethenyl]but-2-en-1-imine has a molecular weight of 191.30 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(E)-2-(5-methylthiophen-2-yl)ethenyl]but-2-en-1-imine is sourced from PubChem (CID 88964336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).