(E)-4-(1,3-benzodithiol-2-ylidene)but-2-enal

C11H8OS2 — CID 101260754

IUPAC(E)-4-(1,3-benzodithiol-2-ylidene)but-2-enal
SMILESO=C/C=C/C=C1Sc2ccccc2S1
InChIInChI=1S/C11H8OS2/c12-8-4-3-7-11-13-9-5-1-2-6-10(9)14-11/h1-8H/b4-3+
InChIKeyNPCVGPXORYSAAI-ONEGZZNKSA-N
MW220.32 g/mol
LogP3.48
Rot. Bonds2

About (E)-4-(1,3-benzodithiol-2-ylidene)but-2-enal

(E)-4-(1,3-benzodithiol-2-ylidene)but-2-enal (PubChem CID 101260754) has the molecular formula C11H8OS2 and a molecular weight of 220.32 g/mol. Its IUPAC name is (E)-4-(1,3-benzodithiol-2-ylidene)but-2-enal.

Molecular Properties

Compound Name(E)-4-(1,3-benzodithiol-2-ylidene)but-2-enal
PubChem CID101260754
Molecular FormulaC11H8OS2
Molecular Weight220.32 g/mol
Exact Mass220.00
IUPAC Name(E)-4-(1,3-benzodithiol-2-ylidene)but-2-enal
SMILESO=C/C=C/C=C1Sc2ccccc2S1
InChIInChI=1S/C11H8OS2/c12-8-4-3-7-11-13-9-5-1-2-6-10(9)14-11/h1-8H/b4-3+
InChIKeyNPCVGPXORYSAAI-ONEGZZNKSA-N
XLogP3.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(1,3-benzodithiol-2-ylidene)but-2-enal?
The IUPAC name of (E)-4-(1,3-benzodithiol-2-ylidene)but-2-enal (CID 101260754) is (E)-4-(1,3-benzodithiol-2-ylidene)but-2-enal.
What is the SMILES notation for (E)-4-(1,3-benzodithiol-2-ylidene)but-2-enal?
The canonical SMILES for (E)-4-(1,3-benzodithiol-2-ylidene)but-2-enal is O=C/C=C/C=C1Sc2ccccc2S1.
What is the InChIKey of (E)-4-(1,3-benzodithiol-2-ylidene)but-2-enal?
The InChIKey is NPCVGPXORYSAAI-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H8OS2/c12-8-4-3-7-11-13-9-5-1-2-6-10(9)14-11/h1-8H/b4-3+.
What are the key properties of (E)-4-(1,3-benzodithiol-2-ylidene)but-2-enal?
(E)-4-(1,3-benzodithiol-2-ylidene)but-2-enal has a molecular weight of 220.32 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1,3-benzodithiol-2-ylidene)but-2-enal is sourced from PubChem (CID 101260754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).