2-[2-[4-[2-(carboxymethylsulfanyl)ethoxy]phenoxy]ethylsulfanyl]acetic acid

C14H18O6S2 — CID 7314253

IUPAC2-[2-[4-[2-(carboxymethylsulfanyl)ethoxy]phenoxy]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCOc1ccc(OCCSCC(=O)O)cc1
InChIInChI=1S/C14H18O6S2/c15-13(16)9-21-7-5-19-11-1-2-12(4-3-11)20-6-8-22-10-14(17)18/h1-4H,5-10H2,(H,15,16)(H,17,18)
InChIKeyCZXVJFTXTLCLKP-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.08
Rot. Bonds12

About 2-[2-[4-[2-(carboxymethylsulfanyl)ethoxy]phenoxy]ethylsulfanyl]acetic acid

2-[2-[4-[2-(carboxymethylsulfanyl)ethoxy]phenoxy]ethylsulfanyl]acetic acid (PubChem CID 7314253) has the molecular formula C14H18O6S2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-[2-[4-[2-(carboxymethylsulfanyl)ethoxy]phenoxy]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[2-(carboxymethylsulfanyl)ethoxy]phenoxy]ethylsulfanyl]acetic acid
PubChem CID7314253
Molecular FormulaC14H18O6S2
Molecular Weight346.43 g/mol
Exact Mass346.05
IUPAC Name2-[2-[4-[2-(carboxymethylsulfanyl)ethoxy]phenoxy]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCOc1ccc(OCCSCC(=O)O)cc1
InChIInChI=1S/C14H18O6S2/c15-13(16)9-21-7-5-19-11-1-2-12(4-3-11)20-6-8-22-10-14(17)18/h1-4H,5-10H2,(H,15,16)(H,17,18)
InChIKeyCZXVJFTXTLCLKP-UHFFFAOYSA-N
XLogP2.08
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Ethoxyphenoxy)butanoic acid
CID 2392387
4-(4-Methoxyphenoxy)butanoic acid
CID 249649
3-[3-(4-Decyloxy-phenoxy)-2-oxo-propane-1-sulfinyl]-propionic acid
CID 10895207
3-[3-(4-Decyloxy-phenoxy)-2-oxo-propylsulfanyl]-propionic acid
CID 10949632
4-[3-(4-Decyloxy-phenoxy)-2-oxo-propylsulfanyl]-butyric acid
CID 10971946
3-[2-Oxo-3-(4-tetradecyloxy-phenoxy)-propylsulfanyl]-propionic acid
CID 11027021
5-[3-(4-Decyloxy-phenoxy)-2-oxo-propylsulfanyl]-pentanoic acid
CID 11102211
3-[3-(4-Decyloxy-phenoxy)-2-hydroxy-propylsulfanyl]-propionic acid
CID 10938543
[3-(4-Decyloxy-phenoxy)-2-oxo-propylsulfanyl]-acetic acid
CID 10992945
3-[3-(4-Decyloxy-phenoxy)-propylsulfanyl]-propionic acid
CID 11761108
Ethyl 2-(4-phenoxyphenoxy)ethylsulfanylformate
CID 10336028
O-ethyl 2-(4-phenoxyphenoxy)ethylsulfanylmethanethioate
CID 10616736

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(carboxymethylsulfanyl)ethoxy]phenoxy]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[4-[2-(carboxymethylsulfanyl)ethoxy]phenoxy]ethylsulfanyl]acetic acid (CID 7314253) is 2-[2-[4-[2-(carboxymethylsulfanyl)ethoxy]phenoxy]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[4-[2-(carboxymethylsulfanyl)ethoxy]phenoxy]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[4-[2-(carboxymethylsulfanyl)ethoxy]phenoxy]ethylsulfanyl]acetic acid is O=C(O)CSCCOc1ccc(OCCSCC(=O)O)cc1.
What is the InChIKey of 2-[2-[4-[2-(carboxymethylsulfanyl)ethoxy]phenoxy]ethylsulfanyl]acetic acid?
The InChIKey is CZXVJFTXTLCLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6S2/c15-13(16)9-21-7-5-19-11-1-2-12(4-3-11)20-6-8-22-10-14(17)18/h1-4H,5-10H2,(H,15,16)(H,17,18).
What are the key properties of 2-[2-[4-[2-(carboxymethylsulfanyl)ethoxy]phenoxy]ethylsulfanyl]acetic acid?
2-[2-[4-[2-(carboxymethylsulfanyl)ethoxy]phenoxy]ethylsulfanyl]acetic acid has a molecular weight of 346.43 g/mol, XLogP of 2.08, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(carboxymethylsulfanyl)ethoxy]phenoxy]ethylsulfanyl]acetic acid is sourced from PubChem (CID 7314253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).