(3E)-2-ethyliminohepta-3,6-diene-3-thiol

C9H15NS — CID 139316707

IUPAC(3E)-2-ethyliminohepta-3,6-diene-3-thiol
SMILESC=CC/C=C(S)\C(C)=N\CC
InChIInChI=1S/C9H15NS/c1-4-6-7-9(11)8(3)10-5-2/h4,7,11H,1,5-6H2,2-3H3/b9-7+,10-8+
InChIKeySYGQNIOHPANOND-FIFLTTCUSA-N
MW169.29 g/mol
LogP2.86
Rot. Bonds4

About (3E)-2-ethyliminohepta-3,6-diene-3-thiol

(3E)-2-ethyliminohepta-3,6-diene-3-thiol (PubChem CID 139316707) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is (3E)-2-ethyliminohepta-3,6-diene-3-thiol.

Molecular Properties

Compound Name(3E)-2-ethyliminohepta-3,6-diene-3-thiol
PubChem CID139316707
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC Name(3E)-2-ethyliminohepta-3,6-diene-3-thiol
SMILESC=CC/C=C(S)\C(C)=N\CC
InChIInChI=1S/C9H15NS/c1-4-6-7-9(11)8(3)10-5-2/h4,7,11H,1,5-6H2,2-3H3/b9-7+,10-8+
InChIKeySYGQNIOHPANOND-FIFLTTCUSA-N
XLogP2.86
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-2-ethyliminohepta-3,6-diene-3-thiol?
The IUPAC name of (3E)-2-ethyliminohepta-3,6-diene-3-thiol (CID 139316707) is (3E)-2-ethyliminohepta-3,6-diene-3-thiol.
What is the SMILES notation for (3E)-2-ethyliminohepta-3,6-diene-3-thiol?
The canonical SMILES for (3E)-2-ethyliminohepta-3,6-diene-3-thiol is C=CC/C=C(S)\C(C)=N\CC.
What is the InChIKey of (3E)-2-ethyliminohepta-3,6-diene-3-thiol?
The InChIKey is SYGQNIOHPANOND-FIFLTTCUSA-N. The full InChI is InChI=1S/C9H15NS/c1-4-6-7-9(11)8(3)10-5-2/h4,7,11H,1,5-6H2,2-3H3/b9-7+,10-8+.
What are the key properties of (3E)-2-ethyliminohepta-3,6-diene-3-thiol?
(3E)-2-ethyliminohepta-3,6-diene-3-thiol has a molecular weight of 169.29 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-ethyliminohepta-3,6-diene-3-thiol is sourced from PubChem (CID 139316707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).