(Z)-N-[(1E)-3,4-dimethyl-1-methylsulfanylpenta-1,4-dienyl]ethanimine;ethane

C12H23NS — CID 171811051

IUPAC(Z)-N-[(1E)-3,4-dimethyl-1-methylsulfanylpenta-1,4-dienyl]ethanimine;ethane
SMILESC=C(C)C(C)/C=C(\N=C/C)SC.CC
InChIInChI=1S/C10H17NS.C2H6/c1-6-11-10(12-5)7-9(4)8(2)3;1-2/h6-7,9H,2H2,1,3-5H3;1-2H3/b10-7+,11-6-;
InChIKeyGWAKVHVVORKDDP-TTXYLJNJSA-N
MW213.39 g/mol
LogP4.52
Rot. Bonds4

About (Z)-N-[(1E)-3,4-dimethyl-1-methylsulfanylpenta-1,4-dienyl]ethanimine;ethane

(Z)-N-[(1E)-3,4-dimethyl-1-methylsulfanylpenta-1,4-dienyl]ethanimine;ethane (PubChem CID 171811051) has the molecular formula C12H23NS and a molecular weight of 213.39 g/mol. Its IUPAC name is (Z)-N-[(1E)-3,4-dimethyl-1-methylsulfanylpenta-1,4-dienyl]ethanimine;ethane.

Molecular Properties

Compound Name(Z)-N-[(1E)-3,4-dimethyl-1-methylsulfanylpenta-1,4-dienyl]ethanimine;ethane
PubChem CID171811051
Molecular FormulaC12H23NS
Molecular Weight213.39 g/mol
Exact Mass213.16
IUPAC Name(Z)-N-[(1E)-3,4-dimethyl-1-methylsulfanylpenta-1,4-dienyl]ethanimine;ethane
SMILESC=C(C)C(C)/C=C(\N=C/C)SC.CC
InChIInChI=1S/C10H17NS.C2H6/c1-6-11-10(12-5)7-9(4)8(2)3;1-2/h6-7,9H,2H2,1,3-5H3;1-2H3/b10-7+,11-6-;
InChIKeyGWAKVHVVORKDDP-TTXYLJNJSA-N
XLogP4.52
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.39
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (Z)-N-[(1E)-3,4-dimethyl-1-methylsulfanylpenta-1,4-dienyl]ethanimine;ethane with MolForge

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Launch Full Analysis

Related Compounds

N-[(Z)-3-methyl-5-methylsulfanylpent-1-enyl]ethanimine
CID 139514862
ethane;(Z)-N-[(1E)-2-ethyl-1-methylsulfanylbuta-1,3-dienyl]ethanimine
CID 142896328
3-Methyl-6-methylsulfanyl-3,4-dihydropyridine
CID 144204071
(Z)-3-methyl-2-methylidene-N-(1-methylsulfanylethenyl)butan-1-imine
CID 172606836
(Z)-N-[1-(2-ethylbut-3-enylsulfanyl)ethenyl]but-2-en-1-imine
CID 173709652
N-[(E)-3-methyl-1-methylsulfanylbut-1-enyl]prop-2-en-1-imine
CID 173817143
3-ethyl-5-methylsulfanyl-3H-pyrrole
CID 175010547
3-methyl-2-methylidene-N-[(E)-1-methylsulfanylprop-1-enyl]butan-1-imine
CID 175628955
3-Methyl-6-propan-2-ylsulfanyl-3,4-dihydropyridine
CID 144145698
(Z)-N-[(1E)-3,4-dimethyl-1-methylsulfanylpenta-1,4-dienyl]ethanimine
CID 171811052

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(1E)-3,4-dimethyl-1-methylsulfanylpenta-1,4-dienyl]ethanimine;ethane?
The IUPAC name of (Z)-N-[(1E)-3,4-dimethyl-1-methylsulfanylpenta-1,4-dienyl]ethanimine;ethane (CID 171811051) is (Z)-N-[(1E)-3,4-dimethyl-1-methylsulfanylpenta-1,4-dienyl]ethanimine;ethane.
What is the SMILES notation for (Z)-N-[(1E)-3,4-dimethyl-1-methylsulfanylpenta-1,4-dienyl]ethanimine;ethane?
The canonical SMILES for (Z)-N-[(1E)-3,4-dimethyl-1-methylsulfanylpenta-1,4-dienyl]ethanimine;ethane is C=C(C)C(C)/C=C(\N=C/C)SC.CC.
What is the InChIKey of (Z)-N-[(1E)-3,4-dimethyl-1-methylsulfanylpenta-1,4-dienyl]ethanimine;ethane?
The InChIKey is GWAKVHVVORKDDP-TTXYLJNJSA-N. The full InChI is InChI=1S/C10H17NS.C2H6/c1-6-11-10(12-5)7-9(4)8(2)3;1-2/h6-7,9H,2H2,1,3-5H3;1-2H3/b10-7+,11-6-;.
What are the key properties of (Z)-N-[(1E)-3,4-dimethyl-1-methylsulfanylpenta-1,4-dienyl]ethanimine;ethane?
(Z)-N-[(1E)-3,4-dimethyl-1-methylsulfanylpenta-1,4-dienyl]ethanimine;ethane has a molecular weight of 213.39 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(1E)-3,4-dimethyl-1-methylsulfanylpenta-1,4-dienyl]ethanimine;ethane is sourced from PubChem (CID 171811051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).