N-[1-[(2Z,4E)-4-ethylidene-6-methylhepta-2,5-dien-3-yl]sulfanylethenyl]methanimine

C13H19NS — CID 139387044

IUPACN-[1-[(2Z,4E)-4-ethylidene-6-methylhepta-2,5-dien-3-yl]sulfanylethenyl]methanimine
SMILESC=NC(=C)SC(=C\C)/C(C=C(C)C)=C/C
InChIInChI=1S/C13H19NS/c1-7-12(9-10(3)4)13(8-2)15-11(5)14-6/h7-9H,5-6H2,1-4H3/b12-7+,13-8-
InChIKeySLKMRTBOPHNPKK-GUFPOKFQSA-N
MW221.37 g/mol
LogP4.71
Rot. Bonds5

About N-[1-[(2Z,4E)-4-ethylidene-6-methylhepta-2,5-dien-3-yl]sulfanylethenyl]methanimine

N-[1-[(2Z,4E)-4-ethylidene-6-methylhepta-2,5-dien-3-yl]sulfanylethenyl]methanimine (PubChem CID 139387044) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is N-[1-[(2Z,4E)-4-ethylidene-6-methylhepta-2,5-dien-3-yl]sulfanylethenyl]methanimine.

Molecular Properties

Compound NameN-[1-[(2Z,4E)-4-ethylidene-6-methylhepta-2,5-dien-3-yl]sulfanylethenyl]methanimine
PubChem CID139387044
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC NameN-[1-[(2Z,4E)-4-ethylidene-6-methylhepta-2,5-dien-3-yl]sulfanylethenyl]methanimine
SMILESC=NC(=C)SC(=C\C)/C(C=C(C)C)=C/C
InChIInChI=1S/C13H19NS/c1-7-12(9-10(3)4)13(8-2)15-11(5)14-6/h7-9H,5-6H2,1-4H3/b12-7+,13-8-
InChIKeySLKMRTBOPHNPKK-GUFPOKFQSA-N
XLogP4.71
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 54.71
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2Z,4E)-4-ethylidene-6-methylhepta-2,5-dien-3-yl]sulfanylethenyl]methanimine?
The IUPAC name of N-[1-[(2Z,4E)-4-ethylidene-6-methylhepta-2,5-dien-3-yl]sulfanylethenyl]methanimine (CID 139387044) is N-[1-[(2Z,4E)-4-ethylidene-6-methylhepta-2,5-dien-3-yl]sulfanylethenyl]methanimine.
What is the SMILES notation for N-[1-[(2Z,4E)-4-ethylidene-6-methylhepta-2,5-dien-3-yl]sulfanylethenyl]methanimine?
The canonical SMILES for N-[1-[(2Z,4E)-4-ethylidene-6-methylhepta-2,5-dien-3-yl]sulfanylethenyl]methanimine is C=NC(=C)SC(=C\C)/C(C=C(C)C)=C/C.
What is the InChIKey of N-[1-[(2Z,4E)-4-ethylidene-6-methylhepta-2,5-dien-3-yl]sulfanylethenyl]methanimine?
The InChIKey is SLKMRTBOPHNPKK-GUFPOKFQSA-N. The full InChI is InChI=1S/C13H19NS/c1-7-12(9-10(3)4)13(8-2)15-11(5)14-6/h7-9H,5-6H2,1-4H3/b12-7+,13-8-.
What are the key properties of N-[1-[(2Z,4E)-4-ethylidene-6-methylhepta-2,5-dien-3-yl]sulfanylethenyl]methanimine?
N-[1-[(2Z,4E)-4-ethylidene-6-methylhepta-2,5-dien-3-yl]sulfanylethenyl]methanimine has a molecular weight of 221.37 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2Z,4E)-4-ethylidene-6-methylhepta-2,5-dien-3-yl]sulfanylethenyl]methanimine is sourced from PubChem (CID 139387044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).