N-[(3Z)-4-(2,2-dimethylpropylsulfanyl)hexa-1,3,5-trien-3-yl]methanimine

C12H19NS — CID 135280877

IUPACN-[(3Z)-4-(2,2-dimethylpropylsulfanyl)hexa-1,3,5-trien-3-yl]methanimine
SMILESC=C/C(N=C)=C(\C=C)SCC(C)(C)C
InChIInChI=1S/C12H19NS/c1-7-10(13-6)11(8-2)14-9-12(3,4)5/h7-8H,1-2,6,9H2,3-5H3/b11-10-
InChIKeyYZLBSTANKSWVJV-KHPPLWFESA-N
MW209.36 g/mol
LogP4.05
Rot. Bonds5

About N-[(3Z)-4-(2,2-dimethylpropylsulfanyl)hexa-1,3,5-trien-3-yl]methanimine

N-[(3Z)-4-(2,2-dimethylpropylsulfanyl)hexa-1,3,5-trien-3-yl]methanimine (PubChem CID 135280877) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is N-[(3Z)-4-(2,2-dimethylpropylsulfanyl)hexa-1,3,5-trien-3-yl]methanimine.

Molecular Properties

Compound NameN-[(3Z)-4-(2,2-dimethylpropylsulfanyl)hexa-1,3,5-trien-3-yl]methanimine
PubChem CID135280877
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC NameN-[(3Z)-4-(2,2-dimethylpropylsulfanyl)hexa-1,3,5-trien-3-yl]methanimine
SMILESC=C/C(N=C)=C(\C=C)SCC(C)(C)C
InChIInChI=1S/C12H19NS/c1-7-10(13-6)11(8-2)14-9-12(3,4)5/h7-8H,1-2,6,9H2,3-5H3/b11-10-
InChIKeyYZLBSTANKSWVJV-KHPPLWFESA-N
XLogP4.05
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 54.05
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'}

Analyze N-[(3Z)-4-(2,2-dimethylpropylsulfanyl)hexa-1,3,5-trien-3-yl]methanimine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-4-(2,2-dimethylpropylsulfanyl)hexa-1,3,5-trien-3-yl]methanimine?
The IUPAC name of N-[(3Z)-4-(2,2-dimethylpropylsulfanyl)hexa-1,3,5-trien-3-yl]methanimine (CID 135280877) is N-[(3Z)-4-(2,2-dimethylpropylsulfanyl)hexa-1,3,5-trien-3-yl]methanimine.
What is the SMILES notation for N-[(3Z)-4-(2,2-dimethylpropylsulfanyl)hexa-1,3,5-trien-3-yl]methanimine?
The canonical SMILES for N-[(3Z)-4-(2,2-dimethylpropylsulfanyl)hexa-1,3,5-trien-3-yl]methanimine is C=C/C(N=C)=C(\C=C)SCC(C)(C)C.
What is the InChIKey of N-[(3Z)-4-(2,2-dimethylpropylsulfanyl)hexa-1,3,5-trien-3-yl]methanimine?
The InChIKey is YZLBSTANKSWVJV-KHPPLWFESA-N. The full InChI is InChI=1S/C12H19NS/c1-7-10(13-6)11(8-2)14-9-12(3,4)5/h7-8H,1-2,6,9H2,3-5H3/b11-10-.
What are the key properties of N-[(3Z)-4-(2,2-dimethylpropylsulfanyl)hexa-1,3,5-trien-3-yl]methanimine?
N-[(3Z)-4-(2,2-dimethylpropylsulfanyl)hexa-1,3,5-trien-3-yl]methanimine has a molecular weight of 209.36 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-4-(2,2-dimethylpropylsulfanyl)hexa-1,3,5-trien-3-yl]methanimine is sourced from PubChem (CID 135280877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).