(2S)-2-benzyl-4-sulfanylidenepentanoic acid

C12H14O2S — CID 87997120

IUPAC(2S)-2-benzyl-4-sulfanylidenepentanoic acid
SMILESCC(=S)C[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H14O2S/c1-9(15)7-11(12(13)14)8-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)/t11-/m1/s1
InChIKeyYJLQLBXCKKJILM-LLVKDONJSA-N
MW222.31 g/mol
LogP2.71
Rot. Bonds5

About (2S)-2-benzyl-4-sulfanylidenepentanoic acid

(2S)-2-benzyl-4-sulfanylidenepentanoic acid (PubChem CID 87997120) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is (2S)-2-benzyl-4-sulfanylidenepentanoic acid.

Molecular Properties

Compound Name(2S)-2-benzyl-4-sulfanylidenepentanoic acid
PubChem CID87997120
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name(2S)-2-benzyl-4-sulfanylidenepentanoic acid
SMILESCC(=S)C[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H14O2S/c1-9(15)7-11(12(13)14)8-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)/t11-/m1/s1
InChIKeyYJLQLBXCKKJILM-LLVKDONJSA-N
XLogP2.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.71
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

2-benzyl-5-phenyl-4-sulfanylidenepentanoic acid
CID 163839106
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
3-benzylhexane-2,5-dione
CID 58379257
2-benzyl-4-methylpentanoic acid
CID 15416243
(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 11482453
azane;2-benzyl-3-hydroxypropanoic acid
CID 70116076
2-benzyl-3-iodopropanoic acid
CID 1542
3-benzylpentane-2-thione
CID 134507494
(2R)-2-benzyl-3-(methylamino)propanoic acid;hydrochloride
CID 170899624
(2R,5S)-5-amino-2-benzyl-7-methyl-4-oxooctanoic acid
CID 67477139

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-4-sulfanylidenepentanoic acid?
The IUPAC name of (2S)-2-benzyl-4-sulfanylidenepentanoic acid (CID 87997120) is (2S)-2-benzyl-4-sulfanylidenepentanoic acid.
What is the SMILES notation for (2S)-2-benzyl-4-sulfanylidenepentanoic acid?
The canonical SMILES for (2S)-2-benzyl-4-sulfanylidenepentanoic acid is CC(=S)C[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-benzyl-4-sulfanylidenepentanoic acid?
The InChIKey is YJLQLBXCKKJILM-LLVKDONJSA-N. The full InChI is InChI=1S/C12H14O2S/c1-9(15)7-11(12(13)14)8-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)/t11-/m1/s1.
What are the key properties of (2S)-2-benzyl-4-sulfanylidenepentanoic acid?
(2S)-2-benzyl-4-sulfanylidenepentanoic acid has a molecular weight of 222.31 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-4-sulfanylidenepentanoic acid is sourced from PubChem (CID 87997120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).