(3E)-3-ethylsulfanylhexa-3,5-dien-2-imine

C8H13NS — CID 91374063

IUPAC(3E)-3-ethylsulfanylhexa-3,5-dien-2-imine
SMILES[H]/N=C(C)/C(=C\C=C)SCC
InChIInChI=1S/C8H13NS/c1-4-6-8(7(3)9)10-5-2/h4,6,9H,1,5H2,2-3H3/b8-6+,9-7+
InChIKeyJOLNDAFDEBEWKR-CDJQDVQCSA-N
MW155.27 g/mol
LogP2.85
Rot. Bonds4

About (3E)-3-ethylsulfanylhexa-3,5-dien-2-imine

(3E)-3-ethylsulfanylhexa-3,5-dien-2-imine (PubChem CID 91374063) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is (3E)-3-ethylsulfanylhexa-3,5-dien-2-imine.

Molecular Properties

Compound Name(3E)-3-ethylsulfanylhexa-3,5-dien-2-imine
PubChem CID91374063
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name(3E)-3-ethylsulfanylhexa-3,5-dien-2-imine
SMILES[H]/N=C(C)/C(=C\C=C)SCC
InChIInChI=1S/C8H13NS/c1-4-6-8(7(3)9)10-5-2/h4,6,9H,1,5H2,2-3H3/b8-6+,9-7+
InChIKeyJOLNDAFDEBEWKR-CDJQDVQCSA-N
XLogP2.85
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3E)-3-ethylsulfanylhexa-3,5-dien-2-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-Fluoro-3-iminohepta-1,4,6-trien-2-yl) ethanimidothioate
CID 123567967
(2-Methylsulfanylcyclohepta-2,4,6-trien-1-ylidene)azanium iodide
CID 85565680
2H-1-benzothiophen-6-imine
CID 134890155
(4-Thiopyran-2-ylidenecyclohexa-2,5-dien-1-ylidene)azanium
CID 20502085
2-Methylsulfanylcyclohexa-2,4-dien-1-imine
CID 22002509
2-Prop-2-enylsulfanylcyclohexa-2,5-diene-1,4-diimine
CID 70164291
(2E)-2-[(Z)-4-methylpent-2-enylidene]thiophen-3-imine
CID 88270554
(3Z,6E,8Z,10Z)-3-methylsulfanyldodeca-3,6,8,10-tetraen-5-imine
CID 88578737
5-[Ethyl(dimethylidene)-lambda6-sulfanyl]cyclohepta-2,5-dien-1-imine
CID 123580161
(3Z)-5-[(3Z)-5-iminohexa-1,3-dien-2-yl]sulfanylhexa-3,5-dien-2-imine
CID 123670132
4-Propan-2-ylsulfanylcyclohexa-3,5-diene-1,2-diimine
CID 129215720
4-Prop-2-enylsulfanylcyclohexa-3,5-diene-1,2-diimine
CID 129215758

Frequently Asked Questions

What is the IUPAC name of (3E)-3-ethylsulfanylhexa-3,5-dien-2-imine?
The IUPAC name of (3E)-3-ethylsulfanylhexa-3,5-dien-2-imine (CID 91374063) is (3E)-3-ethylsulfanylhexa-3,5-dien-2-imine.
What is the SMILES notation for (3E)-3-ethylsulfanylhexa-3,5-dien-2-imine?
The canonical SMILES for (3E)-3-ethylsulfanylhexa-3,5-dien-2-imine is [H]/N=C(C)/C(=C\C=C)SCC.
What is the InChIKey of (3E)-3-ethylsulfanylhexa-3,5-dien-2-imine?
The InChIKey is JOLNDAFDEBEWKR-CDJQDVQCSA-N. The full InChI is InChI=1S/C8H13NS/c1-4-6-8(7(3)9)10-5-2/h4,6,9H,1,5H2,2-3H3/b8-6+,9-7+.
What are the key properties of (3E)-3-ethylsulfanylhexa-3,5-dien-2-imine?
(3E)-3-ethylsulfanylhexa-3,5-dien-2-imine has a molecular weight of 155.27 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-ethylsulfanylhexa-3,5-dien-2-imine is sourced from PubChem (CID 91374063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).