(2Z,4Z)-2-[(dimethylamino)methyl]hexa-2,4-dienethial

C9H15NS — CID 139317176

IUPAC(2Z,4Z)-2-[(dimethylamino)methyl]hexa-2,4-dienethial
SMILESC/C=C\C=C(/C=S)CN(C)C
InChIInChI=1S/C9H15NS/c1-4-5-6-9(8-11)7-10(2)3/h4-6,8H,7H2,1-3H3/b5-4-,9-6-
InChIKeyNYNXWEDUYFYTHT-WXOLFVLTSA-N
MW169.29 g/mol
LogP2.05
Rot. Bonds4

About (2Z,4Z)-2-[(dimethylamino)methyl]hexa-2,4-dienethial

(2Z,4Z)-2-[(dimethylamino)methyl]hexa-2,4-dienethial (PubChem CID 139317176) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is (2Z,4Z)-2-[(dimethylamino)methyl]hexa-2,4-dienethial.

Molecular Properties

Compound Name(2Z,4Z)-2-[(dimethylamino)methyl]hexa-2,4-dienethial
PubChem CID139317176
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC Name(2Z,4Z)-2-[(dimethylamino)methyl]hexa-2,4-dienethial
SMILESC/C=C\C=C(/C=S)CN(C)C
InChIInChI=1S/C9H15NS/c1-4-5-6-9(8-11)7-10(2)3/h4-6,8H,7H2,1-3H3/b5-4-,9-6-
InChIKeyNYNXWEDUYFYTHT-WXOLFVLTSA-N
XLogP2.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-2-[(dimethylamino)methyl]hexa-2,4-dienethial?
The IUPAC name of (2Z,4Z)-2-[(dimethylamino)methyl]hexa-2,4-dienethial (CID 139317176) is (2Z,4Z)-2-[(dimethylamino)methyl]hexa-2,4-dienethial.
What is the SMILES notation for (2Z,4Z)-2-[(dimethylamino)methyl]hexa-2,4-dienethial?
The canonical SMILES for (2Z,4Z)-2-[(dimethylamino)methyl]hexa-2,4-dienethial is C/C=C\C=C(/C=S)CN(C)C.
What is the InChIKey of (2Z,4Z)-2-[(dimethylamino)methyl]hexa-2,4-dienethial?
The InChIKey is NYNXWEDUYFYTHT-WXOLFVLTSA-N. The full InChI is InChI=1S/C9H15NS/c1-4-5-6-9(8-11)7-10(2)3/h4-6,8H,7H2,1-3H3/b5-4-,9-6-.
What are the key properties of (2Z,4Z)-2-[(dimethylamino)methyl]hexa-2,4-dienethial?
(2Z,4Z)-2-[(dimethylamino)methyl]hexa-2,4-dienethial has a molecular weight of 169.29 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-2-[(dimethylamino)methyl]hexa-2,4-dienethial is sourced from PubChem (CID 139317176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).