2-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylacetic acid

C21H32O5S — CID 10992945

IUPAC2-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylacetic acid
SMILESCCCCCCCCCCOc1ccc(OCC(=O)CSCC(=O)O)cc1
InChIInChI=1S/C21H32O5S/c1-2-3-4-5-6-7-8-9-14-25-19-10-12-20(13-11-19)26-15-18(22)16-27-17-21(23)24/h10-13H,2-9,14-17H2,1H3,(H,23,24)
InChIKeyCBWVFYDKISWZQB-UHFFFAOYSA-N
MW396.55 g/mol
LogP4.97
Rot. Bonds17

About 2-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylacetic acid

2-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylacetic acid (PubChem CID 10992945) has the molecular formula C21H32O5S and a molecular weight of 396.55 g/mol. Its IUPAC name is 2-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylacetic acid
PubChem CID10992945
Molecular FormulaC21H32O5S
Molecular Weight396.55 g/mol
Exact Mass396.20
IUPAC Name2-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylacetic acid
SMILESCCCCCCCCCCOc1ccc(OCC(=O)CSCC(=O)O)cc1
InChIInChI=1S/C21H32O5S/c1-2-3-4-5-6-7-8-9-14-25-19-10-12-20(13-11-19)26-15-18(22)16-27-17-21(23)24/h10-13H,2-9,14-17H2,1H3,(H,23,24)
InChIKeyCBWVFYDKISWZQB-UHFFFAOYSA-N
XLogP4.97
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.55
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3-Decyloxy-phenoxy)-2-oxo-propylsulfanyl]-propionic acid
CID 10873291
4-[3-(4-Decyloxy-phenoxy)-2-oxo-propoxy]-butyric acid
CID 10894834
3-[3-(4-Decyloxy-phenoxy)-2-oxo-propane-1-sulfinyl]-propionic acid
CID 10895207
3-[3-(4-Decyloxy-phenoxy)-2-oxo-propane-1-sulfonyl]-propionic acid
CID 10928361
3-[3-(4-Decyloxy-phenoxy)-2-oxo-propylsulfanyl]-propionic acid
CID 10949632
4-[3-(4-Decyloxy-phenoxy)-2-oxo-propylsulfanyl]-butyric acid
CID 10971946
5-[3-(4-Decyloxy-phenoxy)-2-oxo-propoxy]-pentanoic acid
CID 11026231
3-[2-Oxo-3-(4-tetradecyloxy-phenoxy)-propylsulfanyl]-propionic acid
CID 11027021
5-[3-(4-Decyloxy-phenoxy)-2-oxo-propylsulfanyl]-pentanoic acid
CID 11102211
{[2-(4-{2-[(Carboxymethyl)sulfanyl]ethoxy}phenoxy)ethyl]sulfanyl}acetic acid
CID 7314253
3-[3-(4-Decyloxy-phenoxy)-2-hydroxy-propylsulfanyl]-propionic acid
CID 10938543
3-[3-(2-Decyloxy-phenoxy)-2-oxo-propylsulfanyl]-propionic acid
CID 11058680

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylacetic acid?
The IUPAC name of 2-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylacetic acid (CID 10992945) is 2-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylacetic acid.
What is the SMILES notation for 2-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylacetic acid?
The canonical SMILES for 2-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylacetic acid is CCCCCCCCCCOc1ccc(OCC(=O)CSCC(=O)O)cc1.
What is the InChIKey of 2-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylacetic acid?
The InChIKey is CBWVFYDKISWZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O5S/c1-2-3-4-5-6-7-8-9-14-25-19-10-12-20(13-11-19)26-15-18(22)16-27-17-21(23)24/h10-13H,2-9,14-17H2,1H3,(H,23,24).
What are the key properties of 2-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylacetic acid?
2-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylacetic acid has a molecular weight of 396.55 g/mol, XLogP of 4.97, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-decoxyphenoxy)-2-oxopropyl]sulfanylacetic acid is sourced from PubChem (CID 10992945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).