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

C9H15NS — CID 166906830

IUPAC(2E)-3-ethylsulfanyl-N,4-dimethylpenta-2,4-dien-1-imine
SMILESC=C(C)/C(=C\C=N\C)SCC
InChIInChI=1S/C9H15NS/c1-5-11-9(8(2)3)6-7-10-4/h6-7H,2,5H2,1,3-4H3/b9-6+,10-7+
InChIKeyODXXIVPXQOAFHT-KZZDLZNXSA-N
MW169.29 g/mol
LogP2.90
Rot. Bonds4

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

(2E)-3-ethylsulfanyl-N,4-dimethylpenta-2,4-dien-1-imine (PubChem CID 166906830) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is (2E)-3-ethylsulfanyl-N,4-dimethylpenta-2,4-dien-1-imine.

Molecular Properties

Compound Name(2E)-3-ethylsulfanyl-N,4-dimethylpenta-2,4-dien-1-imine
PubChem CID166906830
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC Name(2E)-3-ethylsulfanyl-N,4-dimethylpenta-2,4-dien-1-imine
SMILESC=C(C)/C(=C\C=N\C)SCC
InChIInChI=1S/C9H15NS/c1-5-11-9(8(2)3)6-7-10-4/h6-7H,2,5H2,1,3-4H3/b9-6+,10-7+
InChIKeyODXXIVPXQOAFHT-KZZDLZNXSA-N
XLogP2.90
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 52.90
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,4-dimethylpenta-2,4-dien-1-imine?
The IUPAC name of (2E)-3-ethylsulfanyl-N,4-dimethylpenta-2,4-dien-1-imine (CID 166906830) is (2E)-3-ethylsulfanyl-N,4-dimethylpenta-2,4-dien-1-imine.
What is the SMILES notation for (2E)-3-ethylsulfanyl-N,4-dimethylpenta-2,4-dien-1-imine?
The canonical SMILES for (2E)-3-ethylsulfanyl-N,4-dimethylpenta-2,4-dien-1-imine is C=C(C)/C(=C\C=N\C)SCC.
What is the InChIKey of (2E)-3-ethylsulfanyl-N,4-dimethylpenta-2,4-dien-1-imine?
The InChIKey is ODXXIVPXQOAFHT-KZZDLZNXSA-N. The full InChI is InChI=1S/C9H15NS/c1-5-11-9(8(2)3)6-7-10-4/h6-7H,2,5H2,1,3-4H3/b9-6+,10-7+.
What are the key properties of (2E)-3-ethylsulfanyl-N,4-dimethylpenta-2,4-dien-1-imine?
(2E)-3-ethylsulfanyl-N,4-dimethylpenta-2,4-dien-1-imine has a molecular weight of 169.29 g/mol, XLogP of 2.90, 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,4-dimethylpenta-2,4-dien-1-imine is sourced from PubChem (CID 166906830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).