1-oxo-6-penta-1,3-dienyl-5-sulfanyl-2,3-dihydroindene-4-carbaldehyde

C15H14O2S — CID 123193677

IUPAC1-oxo-6-penta-1,3-dienyl-5-sulfanyl-2,3-dihydroindene-4-carbaldehyde
SMILESCC=CC=Cc1cc2c(c(C=O)c1S)CCC2=O
InChIInChI=1S/C15H14O2S/c1-2-3-4-5-10-8-12-11(6-7-14(12)17)13(9-16)15(10)18/h2-5,8-9,18H,6-7H2,1H3
InChIKeyHZUGQBMUPAPNQX-UHFFFAOYSA-N
MW258.34 g/mol
LogP3.51
Rot. Bonds3

About 1-oxo-6-penta-1,3-dienyl-5-sulfanyl-2,3-dihydroindene-4-carbaldehyde

1-oxo-6-penta-1,3-dienyl-5-sulfanyl-2,3-dihydroindene-4-carbaldehyde (PubChem CID 123193677) has the molecular formula C15H14O2S and a molecular weight of 258.34 g/mol. Its IUPAC name is 1-oxo-6-penta-1,3-dienyl-5-sulfanyl-2,3-dihydroindene-4-carbaldehyde.

Molecular Properties

Compound Name1-oxo-6-penta-1,3-dienyl-5-sulfanyl-2,3-dihydroindene-4-carbaldehyde
PubChem CID123193677
Molecular FormulaC15H14O2S
Molecular Weight258.34 g/mol
Exact Mass258.07
IUPAC Name1-oxo-6-penta-1,3-dienyl-5-sulfanyl-2,3-dihydroindene-4-carbaldehyde
SMILESCC=CC=Cc1cc2c(c(C=O)c1S)CCC2=O
InChIInChI=1S/C15H14O2S/c1-2-3-4-5-10-8-12-11(6-7-14(12)17)13(9-16)15(10)18/h2-5,8-9,18H,6-7H2,1H3
InChIKeyHZUGQBMUPAPNQX-UHFFFAOYSA-N
XLogP3.51
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-6-fluoro-5-sulfanyl-2,3-dihydroinden-1-one
CID 143203211
5-[(2E,4E,6Z)-octa-2,4,6-trienoyl]-2-sulfanylbenzene-1,3-dicarbaldehyde
CID 90141474
6-methyl-4-nitro-2,3-dihydroinden-1-one
CID 20643039
4,6-dimethyl-2,3-dihydroinden-1-one
CID 640553
5,6-difluoro-4-methoxy-2,3-dihydroinden-1-one
CID 55271105
2-ethenyl-6-[(E)-prop-1-enyl]-7-sulfanylnaphthalene-1,4-dione
CID 90143177
2,4-dimethoxy-1-[(1E,3E)-penta-1,3-dienyl]benzene
CID 90326933
deuterio-[2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-6-hydroxyphenyl]methanone
CID 56652811
3-(1-oxo-2,3-dihydroinden-4-yl)prop-2-enamide
CID 169481923
N-(5,6-dimethoxy-1-oxo-2,3-dihydroinden-4-yl)acetamide
CID 18445847
6-hydroxy-4-propan-2-yl-2,3-dihydroinden-1-one
CID 135165370
methyl 4-methyl-3-[(1Z,3Z)-penta-1,3-dienyl]benzoate
CID 167262821

Frequently Asked Questions

What is the IUPAC name of 1-oxo-6-penta-1,3-dienyl-5-sulfanyl-2,3-dihydroindene-4-carbaldehyde?
The IUPAC name of 1-oxo-6-penta-1,3-dienyl-5-sulfanyl-2,3-dihydroindene-4-carbaldehyde (CID 123193677) is 1-oxo-6-penta-1,3-dienyl-5-sulfanyl-2,3-dihydroindene-4-carbaldehyde.
What is the SMILES notation for 1-oxo-6-penta-1,3-dienyl-5-sulfanyl-2,3-dihydroindene-4-carbaldehyde?
The canonical SMILES for 1-oxo-6-penta-1,3-dienyl-5-sulfanyl-2,3-dihydroindene-4-carbaldehyde is CC=CC=Cc1cc2c(c(C=O)c1S)CCC2=O.
What is the InChIKey of 1-oxo-6-penta-1,3-dienyl-5-sulfanyl-2,3-dihydroindene-4-carbaldehyde?
The InChIKey is HZUGQBMUPAPNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2S/c1-2-3-4-5-10-8-12-11(6-7-14(12)17)13(9-16)15(10)18/h2-5,8-9,18H,6-7H2,1H3.
What are the key properties of 1-oxo-6-penta-1,3-dienyl-5-sulfanyl-2,3-dihydroindene-4-carbaldehyde?
1-oxo-6-penta-1,3-dienyl-5-sulfanyl-2,3-dihydroindene-4-carbaldehyde has a molecular weight of 258.34 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-6-penta-1,3-dienyl-5-sulfanyl-2,3-dihydroindene-4-carbaldehyde is sourced from PubChem (CID 123193677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).