(Z)-2-(but-3-enylideneamino)-3-sulfanylprop-2-enal

C7H9NOS — CID 142181865

IUPAC(Z)-2-(but-3-enylideneamino)-3-sulfanylprop-2-enal
SMILESC=CC/C=N/C(C=O)=C\S
InChIInChI=1S/C7H9NOS/c1-2-3-4-8-7(5-9)6-10/h2,4-6,10H,1,3H2/b7-6-,8-4+
InChIKeyQUHRYNRVDGEQOO-AKAREZBESA-N
MW155.22 g/mol
LogP1.60
Rot. Bonds4

About (Z)-2-(but-3-enylideneamino)-3-sulfanylprop-2-enal

(Z)-2-(but-3-enylideneamino)-3-sulfanylprop-2-enal (PubChem CID 142181865) has the molecular formula C7H9NOS and a molecular weight of 155.22 g/mol. Its IUPAC name is (Z)-2-(but-3-enylideneamino)-3-sulfanylprop-2-enal.

Molecular Properties

Compound Name(Z)-2-(but-3-enylideneamino)-3-sulfanylprop-2-enal
PubChem CID142181865
Molecular FormulaC7H9NOS
Molecular Weight155.22 g/mol
Exact Mass155.04
IUPAC Name(Z)-2-(but-3-enylideneamino)-3-sulfanylprop-2-enal
SMILESC=CC/C=N/C(C=O)=C\S
InChIInChI=1S/C7H9NOS/c1-2-3-4-8-7(5-9)6-10/h2,4-6,10H,1,3H2/b7-6-,8-4+
InChIKeyQUHRYNRVDGEQOO-AKAREZBESA-N
XLogP1.60
TPSA29.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.22
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(but-3-enylideneamino)-3-sulfanylprop-2-enal?
The IUPAC name of (Z)-2-(but-3-enylideneamino)-3-sulfanylprop-2-enal (CID 142181865) is (Z)-2-(but-3-enylideneamino)-3-sulfanylprop-2-enal.
What is the SMILES notation for (Z)-2-(but-3-enylideneamino)-3-sulfanylprop-2-enal?
The canonical SMILES for (Z)-2-(but-3-enylideneamino)-3-sulfanylprop-2-enal is C=CC/C=N/C(C=O)=C\S.
What is the InChIKey of (Z)-2-(but-3-enylideneamino)-3-sulfanylprop-2-enal?
The InChIKey is QUHRYNRVDGEQOO-AKAREZBESA-N. The full InChI is InChI=1S/C7H9NOS/c1-2-3-4-8-7(5-9)6-10/h2,4-6,10H,1,3H2/b7-6-,8-4+.
What are the key properties of (Z)-2-(but-3-enylideneamino)-3-sulfanylprop-2-enal?
(Z)-2-(but-3-enylideneamino)-3-sulfanylprop-2-enal has a molecular weight of 155.22 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(but-3-enylideneamino)-3-sulfanylprop-2-enal is sourced from PubChem (CID 142181865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).