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

C8H13NS — CID 139335731

IUPAC(2Z)-2-[(dimethylamino)methyl]penta-2,4-dienethial
SMILESC=C/C=C(\C=S)CN(C)C
InChIInChI=1S/C8H13NS/c1-4-5-8(7-10)6-9(2)3/h4-5,7H,1,6H2,2-3H3/b8-5-
InChIKeyLORXPXMVHIZDRQ-YVMONPNESA-N
MW155.27 g/mol
LogP1.66
Rot. Bonds4

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

(2Z)-2-[(dimethylamino)methyl]penta-2,4-dienethial (PubChem CID 139335731) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is (2Z)-2-[(dimethylamino)methyl]penta-2,4-dienethial.

Molecular Properties

Compound Name(2Z)-2-[(dimethylamino)methyl]penta-2,4-dienethial
PubChem CID139335731
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name(2Z)-2-[(dimethylamino)methyl]penta-2,4-dienethial
SMILESC=C/C=C(\C=S)CN(C)C
InChIInChI=1S/C8H13NS/c1-4-5-8(7-10)6-9(2)3/h4-5,7H,1,6H2,2-3H3/b8-5-
InChIKeyLORXPXMVHIZDRQ-YVMONPNESA-N
XLogP1.66
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 51.66
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'}

Analyze (2Z)-2-[(dimethylamino)methyl]penta-2,4-dienethial with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(dimethylamino)methyl]penta-2,4-dienethial?
The IUPAC name of (2Z)-2-[(dimethylamino)methyl]penta-2,4-dienethial (CID 139335731) is (2Z)-2-[(dimethylamino)methyl]penta-2,4-dienethial.
What is the SMILES notation for (2Z)-2-[(dimethylamino)methyl]penta-2,4-dienethial?
The canonical SMILES for (2Z)-2-[(dimethylamino)methyl]penta-2,4-dienethial is C=C/C=C(\C=S)CN(C)C.
What is the InChIKey of (2Z)-2-[(dimethylamino)methyl]penta-2,4-dienethial?
The InChIKey is LORXPXMVHIZDRQ-YVMONPNESA-N. The full InChI is InChI=1S/C8H13NS/c1-4-5-8(7-10)6-9(2)3/h4-5,7H,1,6H2,2-3H3/b8-5-.
What are the key properties of (2Z)-2-[(dimethylamino)methyl]penta-2,4-dienethial?
(2Z)-2-[(dimethylamino)methyl]penta-2,4-dienethial has a molecular weight of 155.27 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(dimethylamino)methyl]penta-2,4-dienethial is sourced from PubChem (CID 139335731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).