(E)-3-buta-1,3-dien-2-ylsulfanyl-N-ethylbut-2-en-1-imine

C10H15NS — CID 167285758

IUPAC(E)-3-buta-1,3-dien-2-ylsulfanyl-N-ethylbut-2-en-1-imine
SMILESC=CC(=C)S/C(C)=C/C=N/CC
InChIInChI=1S/C10H15NS/c1-5-9(3)12-10(4)7-8-11-6-2/h5,7-8H,1,3,6H2,2,4H3/b10-7+,11-8+
InChIKeyYDNHLXLNKAFWLN-AMMQDNIMSA-N
MW181.30 g/mol
LogP3.41
Rot. Bonds5

About (E)-3-buta-1,3-dien-2-ylsulfanyl-N-ethylbut-2-en-1-imine

(E)-3-buta-1,3-dien-2-ylsulfanyl-N-ethylbut-2-en-1-imine (PubChem CID 167285758) has the molecular formula C10H15NS and a molecular weight of 181.30 g/mol. Its IUPAC name is (E)-3-buta-1,3-dien-2-ylsulfanyl-N-ethylbut-2-en-1-imine.

Molecular Properties

Compound Name(E)-3-buta-1,3-dien-2-ylsulfanyl-N-ethylbut-2-en-1-imine
PubChem CID167285758
Molecular FormulaC10H15NS
Molecular Weight181.30 g/mol
Exact Mass181.09
IUPAC Name(E)-3-buta-1,3-dien-2-ylsulfanyl-N-ethylbut-2-en-1-imine
SMILESC=CC(=C)S/C(C)=C/C=N/CC
InChIInChI=1S/C10H15NS/c1-5-9(3)12-10(4)7-8-11-6-2/h5,7-8H,1,3,6H2,2,4H3/b10-7+,11-8+
InChIKeyYDNHLXLNKAFWLN-AMMQDNIMSA-N
XLogP3.41
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 53.41
H-Bond Donors ≤ 50
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 (E)-3-buta-1,3-dien-2-ylsulfanyl-N-ethylbut-2-en-1-imine?
The IUPAC name of (E)-3-buta-1,3-dien-2-ylsulfanyl-N-ethylbut-2-en-1-imine (CID 167285758) is (E)-3-buta-1,3-dien-2-ylsulfanyl-N-ethylbut-2-en-1-imine.
What is the SMILES notation for (E)-3-buta-1,3-dien-2-ylsulfanyl-N-ethylbut-2-en-1-imine?
The canonical SMILES for (E)-3-buta-1,3-dien-2-ylsulfanyl-N-ethylbut-2-en-1-imine is C=CC(=C)S/C(C)=C/C=N/CC.
What is the InChIKey of (E)-3-buta-1,3-dien-2-ylsulfanyl-N-ethylbut-2-en-1-imine?
The InChIKey is YDNHLXLNKAFWLN-AMMQDNIMSA-N. The full InChI is InChI=1S/C10H15NS/c1-5-9(3)12-10(4)7-8-11-6-2/h5,7-8H,1,3,6H2,2,4H3/b10-7+,11-8+.
What are the key properties of (E)-3-buta-1,3-dien-2-ylsulfanyl-N-ethylbut-2-en-1-imine?
(E)-3-buta-1,3-dien-2-ylsulfanyl-N-ethylbut-2-en-1-imine has a molecular weight of 181.30 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-buta-1,3-dien-2-ylsulfanyl-N-ethylbut-2-en-1-imine is sourced from PubChem (CID 167285758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).