N-[(2Z)-3-methyl-4-(3-methylidenepentan-2-ylsulfanyl)penta-2,4-dien-2-yl]ethanimine

C14H23NS — CID 174342946

IUPACN-[(2Z)-3-methyl-4-(3-methylidenepentan-2-ylsulfanyl)penta-2,4-dien-2-yl]ethanimine
SMILESC=C(SC(C)C(=C)CC)/C(C)=C(C)\N=C\C
InChIInChI=1S/C14H23NS/c1-8-10(3)13(6)16-14(7)11(4)12(5)15-9-2/h9,13H,3,7-8H2,1-2,4-6H3/b12-11-,15-9+
InChIKeyLJHMFYDPLPWVNJ-LOBVNNAKSA-N
MW237.41 g/mol
LogP4.97
Rot. Bonds6

About N-[(2Z)-3-methyl-4-(3-methylidenepentan-2-ylsulfanyl)penta-2,4-dien-2-yl]ethanimine

N-[(2Z)-3-methyl-4-(3-methylidenepentan-2-ylsulfanyl)penta-2,4-dien-2-yl]ethanimine (PubChem CID 174342946) has the molecular formula C14H23NS and a molecular weight of 237.41 g/mol. Its IUPAC name is N-[(2Z)-3-methyl-4-(3-methylidenepentan-2-ylsulfanyl)penta-2,4-dien-2-yl]ethanimine.

Molecular Properties

Compound NameN-[(2Z)-3-methyl-4-(3-methylidenepentan-2-ylsulfanyl)penta-2,4-dien-2-yl]ethanimine
PubChem CID174342946
Molecular FormulaC14H23NS
Molecular Weight237.41 g/mol
Exact Mass237.16
IUPAC NameN-[(2Z)-3-methyl-4-(3-methylidenepentan-2-ylsulfanyl)penta-2,4-dien-2-yl]ethanimine
SMILESC=C(SC(C)C(=C)CC)/C(C)=C(C)\N=C\C
InChIInChI=1S/C14H23NS/c1-8-10(3)13(6)16-14(7)11(4)12(5)15-9-2/h9,13H,3,7-8H2,1-2,4-6H3/b12-11-,15-9+
InChIKeyLJHMFYDPLPWVNJ-LOBVNNAKSA-N
XLogP4.97
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.41
LogP ≤ 54.97
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2Z)-3-methyl-4-(3-methylidenepentan-2-ylsulfanyl)penta-2,4-dien-2-yl]ethanimine?
The IUPAC name of N-[(2Z)-3-methyl-4-(3-methylidenepentan-2-ylsulfanyl)penta-2,4-dien-2-yl]ethanimine (CID 174342946) is N-[(2Z)-3-methyl-4-(3-methylidenepentan-2-ylsulfanyl)penta-2,4-dien-2-yl]ethanimine.
What is the SMILES notation for N-[(2Z)-3-methyl-4-(3-methylidenepentan-2-ylsulfanyl)penta-2,4-dien-2-yl]ethanimine?
The canonical SMILES for N-[(2Z)-3-methyl-4-(3-methylidenepentan-2-ylsulfanyl)penta-2,4-dien-2-yl]ethanimine is C=C(SC(C)C(=C)CC)/C(C)=C(C)\N=C\C.
What is the InChIKey of N-[(2Z)-3-methyl-4-(3-methylidenepentan-2-ylsulfanyl)penta-2,4-dien-2-yl]ethanimine?
The InChIKey is LJHMFYDPLPWVNJ-LOBVNNAKSA-N. The full InChI is InChI=1S/C14H23NS/c1-8-10(3)13(6)16-14(7)11(4)12(5)15-9-2/h9,13H,3,7-8H2,1-2,4-6H3/b12-11-,15-9+.
What are the key properties of N-[(2Z)-3-methyl-4-(3-methylidenepentan-2-ylsulfanyl)penta-2,4-dien-2-yl]ethanimine?
N-[(2Z)-3-methyl-4-(3-methylidenepentan-2-ylsulfanyl)penta-2,4-dien-2-yl]ethanimine has a molecular weight of 237.41 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z)-3-methyl-4-(3-methylidenepentan-2-ylsulfanyl)penta-2,4-dien-2-yl]ethanimine is sourced from PubChem (CID 174342946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).