2,3-bis(1,3-benzodithiol-2-ylidene)propanal

C17H10OS4 — CID 132555372

IUPAC2,3-bis(1,3-benzodithiol-2-ylidene)propanal
SMILESO=CC(C=C1Sc2ccccc2S1)=C1Sc2ccccc2S1
InChIInChI=1S/C17H10OS4/c18-10-11(17-21-14-7-3-4-8-15(14)22-17)9-16-19-12-5-1-2-6-13(12)20-16/h1-10H
InChIKeyVGXMCOMSIXLULP-UHFFFAOYSA-N
MW358.53 g/mol
LogP6.03
Rot. Bonds2

About 2,3-bis(1,3-benzodithiol-2-ylidene)propanal

2,3-bis(1,3-benzodithiol-2-ylidene)propanal (PubChem CID 132555372) has the molecular formula C17H10OS4 and a molecular weight of 358.53 g/mol. Its IUPAC name is 2,3-bis(1,3-benzodithiol-2-ylidene)propanal.

Molecular Properties

Compound Name2,3-bis(1,3-benzodithiol-2-ylidene)propanal
PubChem CID132555372
Molecular FormulaC17H10OS4
Molecular Weight358.53 g/mol
Exact Mass357.96
IUPAC Name2,3-bis(1,3-benzodithiol-2-ylidene)propanal
SMILESO=CC(C=C1Sc2ccccc2S1)=C1Sc2ccccc2S1
InChIInChI=1S/C17H10OS4/c18-10-11(17-21-14-7-3-4-8-15(14)22-17)9-16-19-12-5-1-2-6-13(12)20-16/h1-10H
InChIKeyVGXMCOMSIXLULP-UHFFFAOYSA-N
XLogP6.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.53
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2E,4E,6E)-8-(1,3-benzodithiol-2-ylidene)octa-2,4,6-trienylidene]-1,3-benzodithiole
CID 101260755
2-[[5-(1,3-benzodithiol-2-ylidenemethyl)-2-[2-(1,3-benzodithiol-2-ylidene)-1-(4-methylphenyl)ethylidene]-1,3-dithiol-4-yl]methylidene]-1,3-benzodithiole
CID 102020168
dihydroxy(oxo)phosphanium;7-thiabicyclo[4.1.0]hepta-1,3,5-triene
CID 175079585
CID 160621349
CID 160621349
2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-1,3-benzodithiole
CID 102260692
2-(1,3-benzodithiol-2-ylidene)-2-isocyanoacetonitrile
CID 153465452
1-(1,3-benzodithiol-2-ylidene)-1-methylsulfonylpropan-2-one
CID 58906037
2-[(4-bromophenyl)methylidene]-1,3-benzodithiole
CID 102284509
9H-thioxanthene-9-carbaldehyde
CID 19958681
2-thioxanthen-9-ylideneacetic acid
CID 66958680
2-(4-triphenylen-2-ylphenyl)thianthrene
CID 129224061
2-(1,3-dithiol-2-ylidene)-1,3-benzodithiole
CID 11021453

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(1,3-benzodithiol-2-ylidene)propanal?
The IUPAC name of 2,3-bis(1,3-benzodithiol-2-ylidene)propanal (CID 132555372) is 2,3-bis(1,3-benzodithiol-2-ylidene)propanal.
What is the SMILES notation for 2,3-bis(1,3-benzodithiol-2-ylidene)propanal?
The canonical SMILES for 2,3-bis(1,3-benzodithiol-2-ylidene)propanal is O=CC(C=C1Sc2ccccc2S1)=C1Sc2ccccc2S1.
What is the InChIKey of 2,3-bis(1,3-benzodithiol-2-ylidene)propanal?
The InChIKey is VGXMCOMSIXLULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10OS4/c18-10-11(17-21-14-7-3-4-8-15(14)22-17)9-16-19-12-5-1-2-6-13(12)20-16/h1-10H.
What are the key properties of 2,3-bis(1,3-benzodithiol-2-ylidene)propanal?
2,3-bis(1,3-benzodithiol-2-ylidene)propanal has a molecular weight of 358.53 g/mol, XLogP of 6.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(1,3-benzodithiol-2-ylidene)propanal is sourced from PubChem (CID 132555372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).