2-phenyldecanethial

C16H24S — CID 141351719

IUPAC2-phenyldecanethial
SMILESCCCCCCCCC(C=S)c1ccccc1
InChIInChI=1S/C16H24S/c1-2-3-4-5-6-8-13-16(14-17)15-11-9-7-10-12-15/h7,9-12,14,16H,2-6,8,13H2,1H3
InChIKeyFYEOAZVDZXUNQB-UHFFFAOYSA-N
MW248.44 g/mol
LogP5.52
Rot. Bonds9

About 2-phenyldecanethial

2-phenyldecanethial (PubChem CID 141351719) has the molecular formula C16H24S and a molecular weight of 248.44 g/mol. Its IUPAC name is 2-phenyldecanethial.

Molecular Properties

Compound Name2-phenyldecanethial
PubChem CID141351719
Molecular FormulaC16H24S
Molecular Weight248.44 g/mol
Exact Mass248.16
IUPAC Name2-phenyldecanethial
SMILESCCCCCCCCC(C=S)c1ccccc1
InChIInChI=1S/C16H24S/c1-2-3-4-5-6-8-13-16(14-17)15-11-9-7-10-12-15/h7,9-12,14,16H,2-6,8,13H2,1H3
InChIKeyFYEOAZVDZXUNQB-UHFFFAOYSA-N
XLogP5.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.44
LogP ≤ 55.52
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-phenylnonanethial
CID 141351724
[(E)-8-phenyldodec-6-en-5-yl]benzene
CID 14267465
icosan-10-ylbenzene
CID 54351357
hentriacontan-13-ylbenzene
CID 91306613
(1R)-1-phenyloctan-1-ol
CID 12794259
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-phenyldecanethial?
The IUPAC name of 2-phenyldecanethial (CID 141351719) is 2-phenyldecanethial.
What is the SMILES notation for 2-phenyldecanethial?
The canonical SMILES for 2-phenyldecanethial is CCCCCCCCC(C=S)c1ccccc1.
What is the InChIKey of 2-phenyldecanethial?
The InChIKey is FYEOAZVDZXUNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24S/c1-2-3-4-5-6-8-13-16(14-17)15-11-9-7-10-12-15/h7,9-12,14,16H,2-6,8,13H2,1H3.
What are the key properties of 2-phenyldecanethial?
2-phenyldecanethial has a molecular weight of 248.44 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyldecanethial is sourced from PubChem (CID 141351719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).