2-(3-phenylpropanethioylsulfanyl)acetic acid

C11H12O2S2 — CID 19858464

IUPAC2-(3-phenylpropanethioylsulfanyl)acetic acid
SMILESO=C(O)CSC(=S)CCc1ccccc1
InChIInChI=1S/C11H12O2S2/c12-10(13)8-15-11(14)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)
InChIKeyXDKHVYQDJSJQLZ-UHFFFAOYSA-N
MW240.35 g/mol
LogP2.76
Rot. Bonds5

About 2-(3-phenylpropanethioylsulfanyl)acetic acid

2-(3-phenylpropanethioylsulfanyl)acetic acid (PubChem CID 19858464) has the molecular formula C11H12O2S2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 2-(3-phenylpropanethioylsulfanyl)acetic acid.

Molecular Properties

Compound Name2-(3-phenylpropanethioylsulfanyl)acetic acid
PubChem CID19858464
Molecular FormulaC11H12O2S2
Molecular Weight240.35 g/mol
Exact Mass240.03
IUPAC Name2-(3-phenylpropanethioylsulfanyl)acetic acid
SMILESO=C(O)CSC(=S)CCc1ccccc1
InChIInChI=1S/C11H12O2S2/c12-10(13)8-15-11(14)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)
InChIKeyXDKHVYQDJSJQLZ-UHFFFAOYSA-N
XLogP2.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-phenylpropanethioylsulfanyl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylpropanethioylsulfanyl)acetic acid?
The IUPAC name of 2-(3-phenylpropanethioylsulfanyl)acetic acid (CID 19858464) is 2-(3-phenylpropanethioylsulfanyl)acetic acid.
What is the SMILES notation for 2-(3-phenylpropanethioylsulfanyl)acetic acid?
The canonical SMILES for 2-(3-phenylpropanethioylsulfanyl)acetic acid is O=C(O)CSC(=S)CCc1ccccc1.
What is the InChIKey of 2-(3-phenylpropanethioylsulfanyl)acetic acid?
The InChIKey is XDKHVYQDJSJQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S2/c12-10(13)8-15-11(14)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13).
What are the key properties of 2-(3-phenylpropanethioylsulfanyl)acetic acid?
2-(3-phenylpropanethioylsulfanyl)acetic acid has a molecular weight of 240.35 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylpropanethioylsulfanyl)acetic acid is sourced from PubChem (CID 19858464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).