(3Z,5E,8Z)-3-ethylidene-2-methyl-10-methylsulfanyldeca-1,5,8-trien-4-imine

C14H21NS — CID 140662399

IUPAC(3Z,5E,8Z)-3-ethylidene-2-methyl-10-methylsulfanyldeca-1,5,8-trien-4-imine
SMILES[H]/N=C(\C=C\C/C=C\CSC)C(=C\C)/C(=C)C
InChIInChI=1S/C14H21NS/c1-5-13(12(2)3)14(15)10-8-6-7-9-11-16-4/h5,7-10,15H,2,6,11H2,1,3-4H3/b9-7-,10-8+,13-5-,15-14+
InChIKeyXMTNNCCTYYUWRW-FJPJYSESSA-N
MW235.40 g/mol
LogP4.39
Rot. Bonds7

About (3Z,5E,8Z)-3-ethylidene-2-methyl-10-methylsulfanyldeca-1,5,8-trien-4-imine

(3Z,5E,8Z)-3-ethylidene-2-methyl-10-methylsulfanyldeca-1,5,8-trien-4-imine (PubChem CID 140662399) has the molecular formula C14H21NS and a molecular weight of 235.40 g/mol. Its IUPAC name is (3Z,5E,8Z)-3-ethylidene-2-methyl-10-methylsulfanyldeca-1,5,8-trien-4-imine.

Molecular Properties

Compound Name(3Z,5E,8Z)-3-ethylidene-2-methyl-10-methylsulfanyldeca-1,5,8-trien-4-imine
PubChem CID140662399
Molecular FormulaC14H21NS
Molecular Weight235.40 g/mol
Exact Mass235.14
IUPAC Name(3Z,5E,8Z)-3-ethylidene-2-methyl-10-methylsulfanyldeca-1,5,8-trien-4-imine
SMILES[H]/N=C(\C=C\C/C=C\CSC)C(=C\C)/C(=C)C
InChIInChI=1S/C14H21NS/c1-5-13(12(2)3)14(15)10-8-6-7-9-11-16-4/h5,7-10,15H,2,6,11H2,1,3-4H3/b9-7-,10-8+,13-5-,15-14+
InChIKeyXMTNNCCTYYUWRW-FJPJYSESSA-N
XLogP4.39
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 54.39
H-Bond Donors ≤ 51
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 (3Z,5E,8Z)-3-ethylidene-2-methyl-10-methylsulfanyldeca-1,5,8-trien-4-imine?
The IUPAC name of (3Z,5E,8Z)-3-ethylidene-2-methyl-10-methylsulfanyldeca-1,5,8-trien-4-imine (CID 140662399) is (3Z,5E,8Z)-3-ethylidene-2-methyl-10-methylsulfanyldeca-1,5,8-trien-4-imine.
What is the SMILES notation for (3Z,5E,8Z)-3-ethylidene-2-methyl-10-methylsulfanyldeca-1,5,8-trien-4-imine?
The canonical SMILES for (3Z,5E,8Z)-3-ethylidene-2-methyl-10-methylsulfanyldeca-1,5,8-trien-4-imine is [H]/N=C(\C=C\C/C=C\CSC)C(=C\C)/C(=C)C.
What is the InChIKey of (3Z,5E,8Z)-3-ethylidene-2-methyl-10-methylsulfanyldeca-1,5,8-trien-4-imine?
The InChIKey is XMTNNCCTYYUWRW-FJPJYSESSA-N. The full InChI is InChI=1S/C14H21NS/c1-5-13(12(2)3)14(15)10-8-6-7-9-11-16-4/h5,7-10,15H,2,6,11H2,1,3-4H3/b9-7-,10-8+,13-5-,15-14+.
What are the key properties of (3Z,5E,8Z)-3-ethylidene-2-methyl-10-methylsulfanyldeca-1,5,8-trien-4-imine?
(3Z,5E,8Z)-3-ethylidene-2-methyl-10-methylsulfanyldeca-1,5,8-trien-4-imine has a molecular weight of 235.40 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E,8Z)-3-ethylidene-2-methyl-10-methylsulfanyldeca-1,5,8-trien-4-imine is sourced from PubChem (CID 140662399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).