3-phenoxy-2-sulfanylidenepropanoic acid

C9H8O3S — CID 54414786

IUPAC3-phenoxy-2-sulfanylidenepropanoic acid
SMILESO=C(O)C(=S)COc1ccccc1
InChIInChI=1S/C9H8O3S/c10-9(11)8(13)6-12-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)
InChIKeyVWQKXKNPTHZDDS-UHFFFAOYSA-N
MW196.23 g/mol
LogP1.52
Rot. Bonds4

About 3-phenoxy-2-sulfanylidenepropanoic acid

3-phenoxy-2-sulfanylidenepropanoic acid (PubChem CID 54414786) has the molecular formula C9H8O3S and a molecular weight of 196.23 g/mol. Its IUPAC name is 3-phenoxy-2-sulfanylidenepropanoic acid.

Molecular Properties

Compound Name3-phenoxy-2-sulfanylidenepropanoic acid
PubChem CID54414786
Molecular FormulaC9H8O3S
Molecular Weight196.23 g/mol
Exact Mass196.02
IUPAC Name3-phenoxy-2-sulfanylidenepropanoic acid
SMILESO=C(O)C(=S)COc1ccccc1
InChIInChI=1S/C9H8O3S/c10-9(11)8(13)6-12-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)
InChIKeyVWQKXKNPTHZDDS-UHFFFAOYSA-N
XLogP1.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-oxo-3-phenoxypropanoic acid
CID 18994126
2-phenoxyacetic acid;titanium
CID 174896747
magnesium;hydride;2-phenoxyacetic acid
CID 173069745
ethane-1,2-diol;2-phenoxyacetic acid
CID 86738206
chloromethane;2-phenoxyacetic acid
CID 157255542
naphthalene;2-phenoxyacetic acid
CID 175275275
O-methyl 2-phenoxyethanethioate
CID 154302065
potassium;hydride;2-phenoxyacetamide
CID 175513799
N-(2-amino-2-sulfanylideneethyl)-2-phenoxyacetamide
CID 61126897
chlorosulfonyl 2-phenoxyacetate
CID 87253994
1,1'-biphenyl;2-phenoxyacetamide
CID 160961256
N-(3-amino-3-sulfanylidenepropyl)-2-phenoxyacetamide
CID 62666698

Frequently Asked Questions

What is the IUPAC name of 3-phenoxy-2-sulfanylidenepropanoic acid?
The IUPAC name of 3-phenoxy-2-sulfanylidenepropanoic acid (CID 54414786) is 3-phenoxy-2-sulfanylidenepropanoic acid.
What is the SMILES notation for 3-phenoxy-2-sulfanylidenepropanoic acid?
The canonical SMILES for 3-phenoxy-2-sulfanylidenepropanoic acid is O=C(O)C(=S)COc1ccccc1.
What is the InChIKey of 3-phenoxy-2-sulfanylidenepropanoic acid?
The InChIKey is VWQKXKNPTHZDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3S/c10-9(11)8(13)6-12-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11).
What are the key properties of 3-phenoxy-2-sulfanylidenepropanoic acid?
3-phenoxy-2-sulfanylidenepropanoic acid has a molecular weight of 196.23 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxy-2-sulfanylidenepropanoic acid is sourced from PubChem (CID 54414786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).