(3Z,6E,8Z,10Z)-3-methylsulfanyldodeca-3,6,8,10-tetraen-5-imine

C13H19NS — CID 88578737

IUPAC(3Z,6E,8Z,10Z)-3-methylsulfanyldodeca-3,6,8,10-tetraen-5-imine
SMILES[H]/N=C(/C=C(/CC)SC)\C=C\C=C/C=C\C
InChIInChI=1S/C13H19NS/c1-4-6-7-8-9-10-12(14)11-13(5-2)15-3/h4,6-11,14H,5H2,1-3H3/b6-4-,8-7-,10-9+,13-11-,14-12+
InChIKeyLHQHHJPTCUVQKB-ULIUFWIRSA-N
MW221.37 g/mol
LogP4.35
Rot. Bonds6

About (3Z,6E,8Z,10Z)-3-methylsulfanyldodeca-3,6,8,10-tetraen-5-imine

(3Z,6E,8Z,10Z)-3-methylsulfanyldodeca-3,6,8,10-tetraen-5-imine (PubChem CID 88578737) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is (3Z,6E,8Z,10Z)-3-methylsulfanyldodeca-3,6,8,10-tetraen-5-imine.

Molecular Properties

Compound Name(3Z,6E,8Z,10Z)-3-methylsulfanyldodeca-3,6,8,10-tetraen-5-imine
PubChem CID88578737
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name(3Z,6E,8Z,10Z)-3-methylsulfanyldodeca-3,6,8,10-tetraen-5-imine
SMILES[H]/N=C(/C=C(/CC)SC)\C=C\C=C/C=C\C
InChIInChI=1S/C13H19NS/c1-4-6-7-8-9-10-12(14)11-13(5-2)15-3/h4,6-11,14H,5H2,1-3H3/b6-4-,8-7-,10-9+,13-11-,14-12+
InChIKeyLHQHHJPTCUVQKB-ULIUFWIRSA-N
XLogP4.35
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 54.35
H-Bond Donors ≤ 51
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 (3Z,6E,8Z,10Z)-3-methylsulfanyldodeca-3,6,8,10-tetraen-5-imine?
The IUPAC name of (3Z,6E,8Z,10Z)-3-methylsulfanyldodeca-3,6,8,10-tetraen-5-imine (CID 88578737) is (3Z,6E,8Z,10Z)-3-methylsulfanyldodeca-3,6,8,10-tetraen-5-imine.
What is the SMILES notation for (3Z,6E,8Z,10Z)-3-methylsulfanyldodeca-3,6,8,10-tetraen-5-imine?
The canonical SMILES for (3Z,6E,8Z,10Z)-3-methylsulfanyldodeca-3,6,8,10-tetraen-5-imine is [H]/N=C(/C=C(/CC)SC)\C=C\C=C/C=C\C.
What is the InChIKey of (3Z,6E,8Z,10Z)-3-methylsulfanyldodeca-3,6,8,10-tetraen-5-imine?
The InChIKey is LHQHHJPTCUVQKB-ULIUFWIRSA-N. The full InChI is InChI=1S/C13H19NS/c1-4-6-7-8-9-10-12(14)11-13(5-2)15-3/h4,6-11,14H,5H2,1-3H3/b6-4-,8-7-,10-9+,13-11-,14-12+.
What are the key properties of (3Z,6E,8Z,10Z)-3-methylsulfanyldodeca-3,6,8,10-tetraen-5-imine?
(3Z,6E,8Z,10Z)-3-methylsulfanyldodeca-3,6,8,10-tetraen-5-imine has a molecular weight of 221.37 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6E,8Z,10Z)-3-methylsulfanyldodeca-3,6,8,10-tetraen-5-imine is sourced from PubChem (CID 88578737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).