S-benzyl ethanethioate;propanoic acid

C12H16O3S — CID 157378732

IUPACS-benzyl ethanethioate;propanoic acid
SMILESCC(=O)SCc1ccccc1.CCC(=O)O
InChIInChI=1S/C9H10OS.C3H6O2/c1-8(10)11-7-9-5-3-2-4-6-9;1-2-3(4)5/h2-6H,7H2,1H3;2H2,1H3,(H,4,5)
InChIKeyBKPXLBGIIFNCLR-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.95
Rot. Bonds3

About S-benzyl ethanethioate;propanoic acid

S-benzyl ethanethioate;propanoic acid (PubChem CID 157378732) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is S-benzyl ethanethioate;propanoic acid.

Molecular Properties

Compound NameS-benzyl ethanethioate;propanoic acid
PubChem CID157378732
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC NameS-benzyl ethanethioate;propanoic acid
SMILESCC(=O)SCc1ccccc1.CCC(=O)O
InChIInChI=1S/C9H10OS.C3H6O2/c1-8(10)11-7-9-5-3-2-4-6-9;1-2-3(4)5/h2-6H,7H2,1H3;2H2,1H3,(H,4,5)
InChIKeyBKPXLBGIIFNCLR-UHFFFAOYSA-N
XLogP2.95
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

benzylsulfanylmethanedithioic acid;propanoic acid
CID 159530918
S-[[4-[4-(acetylsulfanylmethyl)phenyl]phenyl]methyl] ethanethioate
CID 101355031
3-benzylsulfanyl-3-oxopropanoic acid
CID 11816634
S-[[4-(sulfanylmethyl)phenyl]methyl] ethanethioate
CID 91715719
S-[(4-methylsulfanylphenyl)methyl] ethanethioate
CID 130358219
2-phenylethanol;propanoic acid
CID 70495468
benzylsulfanylmethanethioic S-acid;hydrochloride
CID 88841648
S-(3-phenylpropyl) ethanethioate
CID 11008825
S-benzyl dodecanethioate;S-benzyl tetradecanethioate
CID 161441582
acetic acid;benzylsulfanylmethylbenzene;guanidine
CID 174558174
S-[[4-[4-(sulfanylmethyl)phenyl]phenyl]methyl] ethanethioate
CID 101355030
ethyl 2-[bis(benzylsulfanyl)methylidene]-3-oxobutanoate
CID 3791082

Frequently Asked Questions

What is the IUPAC name of S-benzyl ethanethioate;propanoic acid?
The IUPAC name of S-benzyl ethanethioate;propanoic acid (CID 157378732) is S-benzyl ethanethioate;propanoic acid.
What is the SMILES notation for S-benzyl ethanethioate;propanoic acid?
The canonical SMILES for S-benzyl ethanethioate;propanoic acid is CC(=O)SCc1ccccc1.CCC(=O)O.
What is the InChIKey of S-benzyl ethanethioate;propanoic acid?
The InChIKey is BKPXLBGIIFNCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10OS.C3H6O2/c1-8(10)11-7-9-5-3-2-4-6-9;1-2-3(4)5/h2-6H,7H2,1H3;2H2,1H3,(H,4,5).
What are the key properties of S-benzyl ethanethioate;propanoic acid?
S-benzyl ethanethioate;propanoic acid has a molecular weight of 240.32 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzyl ethanethioate;propanoic acid is sourced from PubChem (CID 157378732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).