2-benzyl-5-phenyl-4-sulfanylidenepentanoic acid

C18H18O2S — CID 163839106

IUPAC2-benzyl-5-phenyl-4-sulfanylidenepentanoic acid
SMILESO=C(O)C(CC(=S)Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H18O2S/c19-18(20)16(11-14-7-3-1-4-8-14)13-17(21)12-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,19,20)
InChIKeyOKIMAOMZECMDQP-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.93
Rot. Bonds7

About 2-benzyl-5-phenyl-4-sulfanylidenepentanoic acid

2-benzyl-5-phenyl-4-sulfanylidenepentanoic acid (PubChem CID 163839106) has the molecular formula C18H18O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-benzyl-5-phenyl-4-sulfanylidenepentanoic acid.

Molecular Properties

Compound Name2-benzyl-5-phenyl-4-sulfanylidenepentanoic acid
PubChem CID163839106
Molecular FormulaC18H18O2S
Molecular Weight298.41 g/mol
Exact Mass298.10
IUPAC Name2-benzyl-5-phenyl-4-sulfanylidenepentanoic acid
SMILESO=C(O)C(CC(=S)Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H18O2S/c19-18(20)16(11-14-7-3-1-4-8-14)13-17(21)12-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,19,20)
InChIKeyOKIMAOMZECMDQP-UHFFFAOYSA-N
XLogP3.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-benzyl-4-sulfanylidenepentanoic acid
CID 87997120
2-benzylbutanedioic acid;ethanol
CID 174894815
(2S,5R)-2-benzyl-5-methyl-4-oxo-6-phenylhexanoic acid
CID 71031571
(5S)-2-benzyl-5-hydroxy-4-oxohexanoic acid
CID 176961805
azane;2-benzyl-3-hydroxypropanoic acid
CID 70116076
2-benzyl-3-iodopropanoic acid
CID 1542
2-benzyl-5-(4-methylsulfanylphenyl)-4-oxopentanoic acid
CID 152789965
4-amino-2-benzylbutanoic acid
CID 16679765
2-benzyl-4-methylpentanoic acid
CID 15416243
(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 11482453
(2R,5S)-5-amino-2-benzyl-7-methyl-4-oxooctanoic acid
CID 67477139
(2R)-2-benzyl-3-(2-hydroxypropylamino)propanoic acid
CID 143364500

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-phenyl-4-sulfanylidenepentanoic acid?
The IUPAC name of 2-benzyl-5-phenyl-4-sulfanylidenepentanoic acid (CID 163839106) is 2-benzyl-5-phenyl-4-sulfanylidenepentanoic acid.
What is the SMILES notation for 2-benzyl-5-phenyl-4-sulfanylidenepentanoic acid?
The canonical SMILES for 2-benzyl-5-phenyl-4-sulfanylidenepentanoic acid is O=C(O)C(CC(=S)Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 2-benzyl-5-phenyl-4-sulfanylidenepentanoic acid?
The InChIKey is OKIMAOMZECMDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2S/c19-18(20)16(11-14-7-3-1-4-8-14)13-17(21)12-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,19,20).
What are the key properties of 2-benzyl-5-phenyl-4-sulfanylidenepentanoic acid?
2-benzyl-5-phenyl-4-sulfanylidenepentanoic acid has a molecular weight of 298.41 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-phenyl-4-sulfanylidenepentanoic acid is sourced from PubChem (CID 163839106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).