3-benzylsulfanylpentane-2,4-dione

C12H14O2S — CID 75454473

IUPAC3-benzylsulfanylpentane-2,4-dione
SMILESCC(=O)C(SCc1ccccc1)C(C)=O
InChIInChI=1S/C12H14O2S/c1-9(13)12(10(2)14)15-8-11-6-4-3-5-7-11/h3-7,12H,8H2,1-2H3
InChIKeyBQBHNYXOXPLCDV-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.47
Rot. Bonds5

About 3-benzylsulfanylpentane-2,4-dione

3-benzylsulfanylpentane-2,4-dione (PubChem CID 75454473) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is 3-benzylsulfanylpentane-2,4-dione.

Molecular Properties

Compound Name3-benzylsulfanylpentane-2,4-dione
PubChem CID75454473
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name3-benzylsulfanylpentane-2,4-dione
SMILESCC(=O)C(SCc1ccccc1)C(C)=O
InChIInChI=1S/C12H14O2S/c1-9(13)12(10(2)14)15-8-11-6-4-3-5-7-11/h3-7,12H,8H2,1-2H3
InChIKeyBQBHNYXOXPLCDV-UHFFFAOYSA-N
XLogP2.47
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-((Phenylmethyl)thio)acetic acid
CID 66897
2-(Benzylsulfanyl)propanoic acid
CID 270959
1,1,1-Trifluoro-3-[(2-phenylethyl)sulfanyl]propan-2-one
CID 44569911
Methyl 3-(benzylthio)propionate
CID 220052
3-(Benzylthio)-propionic acid
CID 221428
[(4-Methylbenzyl)thio]acetic acid
CID 776738
2-(Ethylthio)-1-phenylethan-1-one
CID 82507
2(5H)-Thiophenone, 3-acetyl-5-benzylidene-4-hydroxy-
CID 135570603
2-Methyl-2-((phenylmethyl)thio)propanoic acid
CID 215655
2-((Phenylcarbonothioyl)thio)propanoic acid
CID 44588047
1-(Benzylthio)acetone
CID 82472
2-(Benzylsulfanyl)acetaldehyde
CID 244080

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanylpentane-2,4-dione?
The IUPAC name of 3-benzylsulfanylpentane-2,4-dione (CID 75454473) is 3-benzylsulfanylpentane-2,4-dione.
What is the SMILES notation for 3-benzylsulfanylpentane-2,4-dione?
The canonical SMILES for 3-benzylsulfanylpentane-2,4-dione is CC(=O)C(SCc1ccccc1)C(C)=O.
What is the InChIKey of 3-benzylsulfanylpentane-2,4-dione?
The InChIKey is BQBHNYXOXPLCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c1-9(13)12(10(2)14)15-8-11-6-4-3-5-7-11/h3-7,12H,8H2,1-2H3.
What are the key properties of 3-benzylsulfanylpentane-2,4-dione?
3-benzylsulfanylpentane-2,4-dione has a molecular weight of 222.31 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanylpentane-2,4-dione is sourced from PubChem (CID 75454473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).