(E,E)-N-(methylideneamino)-6-(methylsulfanylmethyl)oct-5-en-4-imine

C11H20N2S — CID 123177897

IUPAC(E,E)-N-(methylideneamino)-6-(methylsulfanylmethyl)oct-5-en-4-imine
SMILESC=N/N=C(/C=C(\CC)CSC)CCC
InChIInChI=1S/C11H20N2S/c1-5-7-11(13-12-3)8-10(6-2)9-14-4/h8H,3,5-7,9H2,1-2,4H3/b10-8+,13-11+
InChIKeyBMHRCPPHZGBRIN-HATNNVTISA-N
MW212.36 g/mol
LogP3.54
Rot. Bonds7

About (E,E)-N-(methylideneamino)-6-(methylsulfanylmethyl)oct-5-en-4-imine

(E,E)-N-(methylideneamino)-6-(methylsulfanylmethyl)oct-5-en-4-imine (PubChem CID 123177897) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is (E,E)-N-(methylideneamino)-6-(methylsulfanylmethyl)oct-5-en-4-imine.

Molecular Properties

Compound Name(E,E)-N-(methylideneamino)-6-(methylsulfanylmethyl)oct-5-en-4-imine
PubChem CID123177897
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name(E,E)-N-(methylideneamino)-6-(methylsulfanylmethyl)oct-5-en-4-imine
SMILESC=N/N=C(/C=C(\CC)CSC)CCC
InChIInChI=1S/C11H20N2S/c1-5-7-11(13-12-3)8-10(6-2)9-14-4/h8H,3,5-7,9H2,1-2,4H3/b10-8+,13-11+
InChIKeyBMHRCPPHZGBRIN-HATNNVTISA-N
XLogP3.54
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4,5-dimethyl-4H-thiopyran-2-yl)-N-(methylideneamino)ethanimine
CID 123309164
3-[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]-5-(2-methylprop-2-enylsulfanyl)-4H-pyrazole
CID 156343376
3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(2-methylprop-2-enylsulfanyl)-4H-pyrazole
CID 156343520
N-[(Z)-[(Z)-4-methyl-2-methylsulfanylhex-4-en-3-ylidene]amino]methanamine
CID 166923036
(Z)-4-methyl-3-N-(2-methylsulfanylethyl)-2-N-propan-2-ylhex-4-ene-2,3-diimine
CID 143718079

Frequently Asked Questions

What is the IUPAC name of (E,E)-N-(methylideneamino)-6-(methylsulfanylmethyl)oct-5-en-4-imine?
The IUPAC name of (E,E)-N-(methylideneamino)-6-(methylsulfanylmethyl)oct-5-en-4-imine (CID 123177897) is (E,E)-N-(methylideneamino)-6-(methylsulfanylmethyl)oct-5-en-4-imine.
What is the SMILES notation for (E,E)-N-(methylideneamino)-6-(methylsulfanylmethyl)oct-5-en-4-imine?
The canonical SMILES for (E,E)-N-(methylideneamino)-6-(methylsulfanylmethyl)oct-5-en-4-imine is C=N/N=C(/C=C(\CC)CSC)CCC.
What is the InChIKey of (E,E)-N-(methylideneamino)-6-(methylsulfanylmethyl)oct-5-en-4-imine?
The InChIKey is BMHRCPPHZGBRIN-HATNNVTISA-N. The full InChI is InChI=1S/C11H20N2S/c1-5-7-11(13-12-3)8-10(6-2)9-14-4/h8H,3,5-7,9H2,1-2,4H3/b10-8+,13-11+.
What are the key properties of (E,E)-N-(methylideneamino)-6-(methylsulfanylmethyl)oct-5-en-4-imine?
(E,E)-N-(methylideneamino)-6-(methylsulfanylmethyl)oct-5-en-4-imine has a molecular weight of 212.36 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,E)-N-(methylideneamino)-6-(methylsulfanylmethyl)oct-5-en-4-imine is sourced from PubChem (CID 123177897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).