(2E)-2-but-3-en-2-ylidene-N,5-dimethylthiophen-3-imine

C10H13NS — CID 143858163

IUPAC(2E)-2-but-3-en-2-ylidene-N,5-dimethylthiophen-3-imine
SMILESC=C/C(C)=C1/SC(C)=C/C1=N\C
InChIInChI=1S/C10H13NS/c1-5-7(2)10-9(11-4)6-8(3)12-10/h5-6H,1H2,2-4H3/b10-7+,11-9+
InChIKeyMDLPNJNGIZOKEG-PPZOTWNKSA-N
MW179.29 g/mol
LogP3.17
Rot. Bonds1

About (2E)-2-but-3-en-2-ylidene-N,5-dimethylthiophen-3-imine

(2E)-2-but-3-en-2-ylidene-N,5-dimethylthiophen-3-imine (PubChem CID 143858163) has the molecular formula C10H13NS and a molecular weight of 179.29 g/mol. Its IUPAC name is (2E)-2-but-3-en-2-ylidene-N,5-dimethylthiophen-3-imine.

Molecular Properties

Compound Name(2E)-2-but-3-en-2-ylidene-N,5-dimethylthiophen-3-imine
PubChem CID143858163
Molecular FormulaC10H13NS
Molecular Weight179.29 g/mol
Exact Mass179.08
IUPAC Name(2E)-2-but-3-en-2-ylidene-N,5-dimethylthiophen-3-imine
SMILESC=C/C(C)=C1/SC(C)=C/C1=N\C
InChIInChI=1S/C10H13NS/c1-5-7(2)10-9(11-4)6-8(3)12-10/h5-6H,1H2,2-4H3/b10-7+,11-9+
InChIKeyMDLPNJNGIZOKEG-PPZOTWNKSA-N
XLogP3.17
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 53.17
H-Bond Donors ≤ 50
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 (2E)-2-but-3-en-2-ylidene-N,5-dimethylthiophen-3-imine?
The IUPAC name of (2E)-2-but-3-en-2-ylidene-N,5-dimethylthiophen-3-imine (CID 143858163) is (2E)-2-but-3-en-2-ylidene-N,5-dimethylthiophen-3-imine.
What is the SMILES notation for (2E)-2-but-3-en-2-ylidene-N,5-dimethylthiophen-3-imine?
The canonical SMILES for (2E)-2-but-3-en-2-ylidene-N,5-dimethylthiophen-3-imine is C=C/C(C)=C1/SC(C)=C/C1=N\C.
What is the InChIKey of (2E)-2-but-3-en-2-ylidene-N,5-dimethylthiophen-3-imine?
The InChIKey is MDLPNJNGIZOKEG-PPZOTWNKSA-N. The full InChI is InChI=1S/C10H13NS/c1-5-7(2)10-9(11-4)6-8(3)12-10/h5-6H,1H2,2-4H3/b10-7+,11-9+.
What are the key properties of (2E)-2-but-3-en-2-ylidene-N,5-dimethylthiophen-3-imine?
(2E)-2-but-3-en-2-ylidene-N,5-dimethylthiophen-3-imine has a molecular weight of 179.29 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-but-3-en-2-ylidene-N,5-dimethylthiophen-3-imine is sourced from PubChem (CID 143858163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).