(2E)-3-ethylsulfanyl-N-methylpenta-2,4-dien-1-imine

C8H13NS — CID 144617796

IUPAC(2E)-3-ethylsulfanyl-N-methylpenta-2,4-dien-1-imine
SMILESC=C/C(=C\C=N\C)SCC
InChIInChI=1S/C8H13NS/c1-4-8(10-5-2)6-7-9-3/h4,6-7H,1,5H2,2-3H3/b8-6+,9-7+
InChIKeyRSGSPILWZZDVDE-CDJQDVQCSA-N
MW155.27 g/mol
LogP2.51
Rot. Bonds4

About (2E)-3-ethylsulfanyl-N-methylpenta-2,4-dien-1-imine

(2E)-3-ethylsulfanyl-N-methylpenta-2,4-dien-1-imine (PubChem CID 144617796) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is (2E)-3-ethylsulfanyl-N-methylpenta-2,4-dien-1-imine.

Molecular Properties

Compound Name(2E)-3-ethylsulfanyl-N-methylpenta-2,4-dien-1-imine
PubChem CID144617796
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name(2E)-3-ethylsulfanyl-N-methylpenta-2,4-dien-1-imine
SMILESC=C/C(=C\C=N\C)SCC
InChIInChI=1S/C8H13NS/c1-4-8(10-5-2)6-7-9-3/h4,6-7H,1,5H2,2-3H3/b8-6+,9-7+
InChIKeyRSGSPILWZZDVDE-CDJQDVQCSA-N
XLogP2.51
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 52.51
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 (2E)-3-ethylsulfanyl-N-methylpenta-2,4-dien-1-imine?
The IUPAC name of (2E)-3-ethylsulfanyl-N-methylpenta-2,4-dien-1-imine (CID 144617796) is (2E)-3-ethylsulfanyl-N-methylpenta-2,4-dien-1-imine.
What is the SMILES notation for (2E)-3-ethylsulfanyl-N-methylpenta-2,4-dien-1-imine?
The canonical SMILES for (2E)-3-ethylsulfanyl-N-methylpenta-2,4-dien-1-imine is C=C/C(=C\C=N\C)SCC.
What is the InChIKey of (2E)-3-ethylsulfanyl-N-methylpenta-2,4-dien-1-imine?
The InChIKey is RSGSPILWZZDVDE-CDJQDVQCSA-N. The full InChI is InChI=1S/C8H13NS/c1-4-8(10-5-2)6-7-9-3/h4,6-7H,1,5H2,2-3H3/b8-6+,9-7+.
What are the key properties of (2E)-3-ethylsulfanyl-N-methylpenta-2,4-dien-1-imine?
(2E)-3-ethylsulfanyl-N-methylpenta-2,4-dien-1-imine has a molecular weight of 155.27 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-ethylsulfanyl-N-methylpenta-2,4-dien-1-imine is sourced from PubChem (CID 144617796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).