N-[(1Z)-1-(5,5-dimethylhexylsulfanyl)buta-1,3-dien-2-yl]methanimine

C13H23NS — CID 129076207

IUPACN-[(1Z)-1-(5,5-dimethylhexylsulfanyl)buta-1,3-dien-2-yl]methanimine
SMILESC=C/C(=C/SCCCCC(C)(C)C)N=C
InChIInChI=1S/C13H23NS/c1-6-12(14-5)11-15-10-8-7-9-13(2,3)4/h6,11H,1,5,7-10H2,2-4H3/b12-11-
InChIKeyGZFKNTAAOXPVKX-QXMHVHEDSA-N
MW225.40 g/mol
LogP4.66
Rot. Bonds7

About N-[(1Z)-1-(5,5-dimethylhexylsulfanyl)buta-1,3-dien-2-yl]methanimine

N-[(1Z)-1-(5,5-dimethylhexylsulfanyl)buta-1,3-dien-2-yl]methanimine (PubChem CID 129076207) has the molecular formula C13H23NS and a molecular weight of 225.40 g/mol. Its IUPAC name is N-[(1Z)-1-(5,5-dimethylhexylsulfanyl)buta-1,3-dien-2-yl]methanimine.

Molecular Properties

Compound NameN-[(1Z)-1-(5,5-dimethylhexylsulfanyl)buta-1,3-dien-2-yl]methanimine
PubChem CID129076207
Molecular FormulaC13H23NS
Molecular Weight225.40 g/mol
Exact Mass225.16
IUPAC NameN-[(1Z)-1-(5,5-dimethylhexylsulfanyl)buta-1,3-dien-2-yl]methanimine
SMILESC=C/C(=C/SCCCCC(C)(C)C)N=C
InChIInChI=1S/C13H23NS/c1-6-12(14-5)11-15-10-8-7-9-13(2,3)4/h6,11H,1,5,7-10H2,2-4H3/b12-11-
InChIKeyGZFKNTAAOXPVKX-QXMHVHEDSA-N
XLogP4.66
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.40
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-(5,5-dimethylhexyl)-2-methyl-3-prop-2-enylguanidine
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2-ethenyl-8,8-dimethylnonanoic acid
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2,2-dimethylhexane;tris(prop-1-ene)
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(6,6-dimethyl-1-prop-2-enoyloxyheptyl) prop-2-enoate
CID 154418165
5,5-dimethyl-1-(2-methylpropylsulfanyl)hexane
CID 138647209
4,4-dimethylpentan-1-ol;3-methylbut-1-ene
CID 157179674
6,6-dimethyl-3-methylidenehept-1-ene
CID 153290519
N-[(3E)-5-methylhexa-1,3,5-trien-3-yl]methanimine
CID 178001749
1,1,1-trifluoro-20,20-dimethylhenicosane
CID 152547440
bis(5,5-dimethylhexyl)diazene
CID 18784258

Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-1-(5,5-dimethylhexylsulfanyl)buta-1,3-dien-2-yl]methanimine?
The IUPAC name of N-[(1Z)-1-(5,5-dimethylhexylsulfanyl)buta-1,3-dien-2-yl]methanimine (CID 129076207) is N-[(1Z)-1-(5,5-dimethylhexylsulfanyl)buta-1,3-dien-2-yl]methanimine.
What is the SMILES notation for N-[(1Z)-1-(5,5-dimethylhexylsulfanyl)buta-1,3-dien-2-yl]methanimine?
The canonical SMILES for N-[(1Z)-1-(5,5-dimethylhexylsulfanyl)buta-1,3-dien-2-yl]methanimine is C=C/C(=C/SCCCCC(C)(C)C)N=C.
What is the InChIKey of N-[(1Z)-1-(5,5-dimethylhexylsulfanyl)buta-1,3-dien-2-yl]methanimine?
The InChIKey is GZFKNTAAOXPVKX-QXMHVHEDSA-N. The full InChI is InChI=1S/C13H23NS/c1-6-12(14-5)11-15-10-8-7-9-13(2,3)4/h6,11H,1,5,7-10H2,2-4H3/b12-11-.
What are the key properties of N-[(1Z)-1-(5,5-dimethylhexylsulfanyl)buta-1,3-dien-2-yl]methanimine?
N-[(1Z)-1-(5,5-dimethylhexylsulfanyl)buta-1,3-dien-2-yl]methanimine has a molecular weight of 225.40 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-1-(5,5-dimethylhexylsulfanyl)buta-1,3-dien-2-yl]methanimine is sourced from PubChem (CID 129076207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).