2-anthracen-9-ylhexanethial

C20H20S — CID 175332585

IUPAC2-anthracen-9-ylhexanethial
SMILESCCCCC(C=S)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C20H20S/c1-2-3-8-17(14-21)20-18-11-6-4-9-15(18)13-16-10-5-7-12-19(16)20/h4-7,9-14,17H,2-3,8H2,1H3
InChIKeyYCZRTOCDINEPRE-UHFFFAOYSA-N
MW292.45 g/mol
LogP6.27
Rot. Bonds5

About 2-anthracen-9-ylhexanethial

2-anthracen-9-ylhexanethial (PubChem CID 175332585) has the molecular formula C20H20S and a molecular weight of 292.45 g/mol. Its IUPAC name is 2-anthracen-9-ylhexanethial.

Molecular Properties

Compound Name2-anthracen-9-ylhexanethial
PubChem CID175332585
Molecular FormulaC20H20S
Molecular Weight292.45 g/mol
Exact Mass292.13
IUPAC Name2-anthracen-9-ylhexanethial
SMILESCCCCC(C=S)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C20H20S/c1-2-3-8-17(14-21)20-18-11-6-4-9-15(18)13-16-10-5-7-12-19(16)20/h4-7,9-14,17H,2-3,8H2,1H3
InChIKeyYCZRTOCDINEPRE-UHFFFAOYSA-N
XLogP6.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.45
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-phenyldecanethial
CID 141351719
2-phenylnonanethial
CID 141351724
[(2R,3S)-3-[(2R)-2-anthracen-9-yl-2-methoxyacetyl]oxyheptan-2-yl] (2R)-2-anthracen-9-yl-2-methoxyacetate
CID 11763550
[(2R,3S)-3-[(2S)-2-anthracen-9-yl-2-methoxyacetyl]oxyheptan-2-yl] (2S)-2-anthracen-9-yl-2-methoxyacetate
CID 11456370
(1R)-1-(2-ethoxynaphthalen-1-yl)pentan-1-amine
CID 171213385
1-(2,3-dimethylnaphthalen-1-yl)dodecan-1-amine
CID 21316120
1-(2,3-dimethylnaphthalen-1-yl)hexadecan-1-amine
CID 21316096
1-(2,3-dimethylnaphthalen-1-yl)tetradecan-1-amine;hydrochloride
CID 174059306
1-(1-iodononyl)-2,3-dimethylnaphthalene
CID 20554947
1-[(3S)-non-1-en-3-yl]naphthalene
CID 102346574
1-[(1R)-1-anthracen-9-ylhexyl]piperazine;dihydrochloride
CID 171307227
[(E)-8-phenyldodec-6-en-5-yl]benzene
CID 14267465

Frequently Asked Questions

What is the IUPAC name of 2-anthracen-9-ylhexanethial?
The IUPAC name of 2-anthracen-9-ylhexanethial (CID 175332585) is 2-anthracen-9-ylhexanethial.
What is the SMILES notation for 2-anthracen-9-ylhexanethial?
The canonical SMILES for 2-anthracen-9-ylhexanethial is CCCCC(C=S)c1c2ccccc2cc2ccccc12.
What is the InChIKey of 2-anthracen-9-ylhexanethial?
The InChIKey is YCZRTOCDINEPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20S/c1-2-3-8-17(14-21)20-18-11-6-4-9-15(18)13-16-10-5-7-12-19(16)20/h4-7,9-14,17H,2-3,8H2,1H3.
What are the key properties of 2-anthracen-9-ylhexanethial?
2-anthracen-9-ylhexanethial has a molecular weight of 292.45 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anthracen-9-ylhexanethial is sourced from PubChem (CID 175332585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).