2-phenylnonanethial

C15H22S — CID 141351724

IUPAC2-phenylnonanethial
SMILESCCCCCCCC(C=S)c1ccccc1
InChIInChI=1S/C15H22S/c1-2-3-4-5-7-12-15(13-16)14-10-8-6-9-11-14/h6,8-11,13,15H,2-5,7,12H2,1H3
InChIKeyOTTWZJYDIMMZBN-UHFFFAOYSA-N
MW234.41 g/mol
LogP5.13
Rot. Bonds8

About 2-phenylnonanethial

2-phenylnonanethial (PubChem CID 141351724) has the molecular formula C15H22S and a molecular weight of 234.41 g/mol. Its IUPAC name is 2-phenylnonanethial.

Molecular Properties

Compound Name2-phenylnonanethial
PubChem CID141351724
Molecular FormulaC15H22S
Molecular Weight234.41 g/mol
Exact Mass234.14
IUPAC Name2-phenylnonanethial
SMILESCCCCCCCC(C=S)c1ccccc1
InChIInChI=1S/C15H22S/c1-2-3-4-5-7-12-15(13-16)14-10-8-6-9-11-14/h6,8-11,13,15H,2-5,7,12H2,1H3
InChIKeyOTTWZJYDIMMZBN-UHFFFAOYSA-N
XLogP5.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500234.41
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-phenyldecanethial
CID 141351719
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hentriacontan-13-ylbenzene
CID 91306613
(1R)-1-phenyloctan-1-ol
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oct-2-en-4-ylbenzene
CID 73177891
1-(1-phenyloctadecoxy)octadecylbenzene
CID 175415236
1-phenylheptylphosphane
CID 174874892
1-phenyldecan-1-amine
CID 43175860
[(E,2S,5R)-2-methyl-5-phenylundec-3-enyl]-diphenylphosphane
CID 15204396
1-phenylheptadecan-1-amine;hydrobromide
CID 20538047
heptatriaconta-9,28-dien-19-ylbenzene
CID 173349242

Frequently Asked Questions

What is the IUPAC name of 2-phenylnonanethial?
The IUPAC name of 2-phenylnonanethial (CID 141351724) is 2-phenylnonanethial.
What is the SMILES notation for 2-phenylnonanethial?
The canonical SMILES for 2-phenylnonanethial is CCCCCCCC(C=S)c1ccccc1.
What is the InChIKey of 2-phenylnonanethial?
The InChIKey is OTTWZJYDIMMZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22S/c1-2-3-4-5-7-12-15(13-16)14-10-8-6-9-11-14/h6,8-11,13,15H,2-5,7,12H2,1H3.
What are the key properties of 2-phenylnonanethial?
2-phenylnonanethial has a molecular weight of 234.41 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylnonanethial is sourced from PubChem (CID 141351724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).