3-benzylsulfanyl-3-oxopropanoic acid

C10H10O3S — CID 11816634

IUPAC3-benzylsulfanyl-3-oxopropanoic acid
SMILESO=C(O)CC(=O)SCc1ccccc1
InChIInChI=1S/C10H10O3S/c11-9(12)6-10(13)14-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)
InChIKeyYRILOFWYWKWMFQ-UHFFFAOYSA-N
MW210.25 g/mol
LogP1.92
Rot. Bonds4

About 3-benzylsulfanyl-3-oxopropanoic acid

3-benzylsulfanyl-3-oxopropanoic acid (PubChem CID 11816634) has the molecular formula C10H10O3S and a molecular weight of 210.25 g/mol. Its IUPAC name is 3-benzylsulfanyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-benzylsulfanyl-3-oxopropanoic acid
PubChem CID11816634
Molecular FormulaC10H10O3S
Molecular Weight210.25 g/mol
Exact Mass210.04
IUPAC Name3-benzylsulfanyl-3-oxopropanoic acid
SMILESO=C(O)CC(=O)SCc1ccccc1
InChIInChI=1S/C10H10O3S/c11-9(12)6-10(13)14-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)
InChIKeyYRILOFWYWKWMFQ-UHFFFAOYSA-N
XLogP1.92
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-benzyl 3-oxo-3-phenylpropanethioate
CID 10730767
benzylsulfanylmethanethioic S-acid;hydrochloride
CID 88841648
S-benzyl N-phenylcarbamothioate
CID 11459176
S-benzyl ethanethioate;propanoic acid
CID 157378732
S-benzyl dodecanethioate;S-benzyl tetradecanethioate
CID 161441582
S-benzyl N-(oxomethylidene)carbamothioate
CID 12673105
2-phenylacetic acid;propanedioic acid
CID 159349511
benzylsulfanylmethanedithioic acid;propanoic acid
CID 159530918
bis(benzylsulfanyl)carbamic acid
CID 18407492
4-benzylsulfanylbutanoic acid
CID 22388924
methyl (3R)-5-benzylsulfanyl-3-ethyl-5-oxopentanoate
CID 71813058
S-benzyl 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanethioate
CID 145373394

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-3-oxopropanoic acid?
The IUPAC name of 3-benzylsulfanyl-3-oxopropanoic acid (CID 11816634) is 3-benzylsulfanyl-3-oxopropanoic acid.
What is the SMILES notation for 3-benzylsulfanyl-3-oxopropanoic acid?
The canonical SMILES for 3-benzylsulfanyl-3-oxopropanoic acid is O=C(O)CC(=O)SCc1ccccc1.
What is the InChIKey of 3-benzylsulfanyl-3-oxopropanoic acid?
The InChIKey is YRILOFWYWKWMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3S/c11-9(12)6-10(13)14-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12).
What are the key properties of 3-benzylsulfanyl-3-oxopropanoic acid?
3-benzylsulfanyl-3-oxopropanoic acid has a molecular weight of 210.25 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-3-oxopropanoic acid is sourced from PubChem (CID 11816634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).