2-(2-phenoxy-2-sulfanylideneethoxy)acetic acid

C10H10O4S — CID 150690541

IUPAC2-(2-phenoxy-2-sulfanylideneethoxy)acetic acid
SMILESO=C(O)COCC(=S)Oc1ccccc1
InChIInChI=1S/C10H10O4S/c11-9(12)6-13-7-10(15)14-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)
InChIKeyJJUBBWXFVFKRGJ-UHFFFAOYSA-N
MW226.25 g/mol
LogP1.49
Rot. Bonds5

About 2-(2-phenoxy-2-sulfanylideneethoxy)acetic acid

2-(2-phenoxy-2-sulfanylideneethoxy)acetic acid (PubChem CID 150690541) has the molecular formula C10H10O4S and a molecular weight of 226.25 g/mol. Its IUPAC name is 2-(2-phenoxy-2-sulfanylideneethoxy)acetic acid.

Molecular Properties

Compound Name2-(2-phenoxy-2-sulfanylideneethoxy)acetic acid
PubChem CID150690541
Molecular FormulaC10H10O4S
Molecular Weight226.25 g/mol
Exact Mass226.03
IUPAC Name2-(2-phenoxy-2-sulfanylideneethoxy)acetic acid
SMILESO=C(O)COCC(=S)Oc1ccccc1
InChIInChI=1S/C10H10O4S/c11-9(12)6-13-7-10(15)14-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)
InChIKeyJJUBBWXFVFKRGJ-UHFFFAOYSA-N
XLogP1.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-phenoxyacetic acid;titanium
CID 174896747
2-phenoxyacetic acid;phenyl acetate
CID 160680696
magnesium;hydride;2-phenoxyacetic acid
CID 173069745
3-oxo-3-phenoxypropanoic acid
CID 3015801
chloromethane;2-phenoxyacetic acid
CID 157255542
ethane-1,2-diol;2-phenoxyacetic acid
CID 86738206
naphthalene;2-phenoxyacetic acid
CID 175275275
2-(carboxymethoxy)acetic acid;hydrochloride
CID 174705448
2-(carboxymethoxy)acetic acid;sulfane
CID 158807579
phenyl 2-ethyl-4-phenylbut-3-ynoate
CID 132532446
sodium;hydride;2-phenylmethoxyacetic acid
CID 174345523
diphenyl carbonate;ethoxyethane
CID 67230205

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenoxy-2-sulfanylideneethoxy)acetic acid?
The IUPAC name of 2-(2-phenoxy-2-sulfanylideneethoxy)acetic acid (CID 150690541) is 2-(2-phenoxy-2-sulfanylideneethoxy)acetic acid.
What is the SMILES notation for 2-(2-phenoxy-2-sulfanylideneethoxy)acetic acid?
The canonical SMILES for 2-(2-phenoxy-2-sulfanylideneethoxy)acetic acid is O=C(O)COCC(=S)Oc1ccccc1.
What is the InChIKey of 2-(2-phenoxy-2-sulfanylideneethoxy)acetic acid?
The InChIKey is JJUBBWXFVFKRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4S/c11-9(12)6-13-7-10(15)14-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12).
What are the key properties of 2-(2-phenoxy-2-sulfanylideneethoxy)acetic acid?
2-(2-phenoxy-2-sulfanylideneethoxy)acetic acid has a molecular weight of 226.25 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenoxy-2-sulfanylideneethoxy)acetic acid is sourced from PubChem (CID 150690541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).