2-[(4-ethoxyphenyl)methylsulfanyl]butanedioic acid

C13H16O5S — CID 659321

IUPAC2-[(4-ethoxyphenyl)methylsulfanyl]butanedioic acid
SMILESCCOc1ccc(CSC(CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C13H16O5S/c1-2-18-10-5-3-9(4-6-10)8-19-11(13(16)17)7-12(14)15/h3-6,11H,2,7-8H2,1H3,(H,14,15)(H,16,17)
InChIKeySVCHIGZOOHBGBZ-UHFFFAOYSA-N
MW284.33 g/mol
LogP2.25
Rot. Bonds8

About 2-[(4-ethoxyphenyl)methylsulfanyl]butanedioic acid

2-[(4-ethoxyphenyl)methylsulfanyl]butanedioic acid (PubChem CID 659321) has the molecular formula C13H16O5S and a molecular weight of 284.33 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)methylsulfanyl]butanedioic acid.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)methylsulfanyl]butanedioic acid
PubChem CID659321
Molecular FormulaC13H16O5S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC Name2-[(4-ethoxyphenyl)methylsulfanyl]butanedioic acid
SMILESCCOc1ccc(CSC(CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C13H16O5S/c1-2-18-10-5-3-9(4-6-10)8-19-11(13(16)17)7-12(14)15/h3-6,11H,2,7-8H2,1H3,(H,14,15)(H,16,17)
InChIKeySVCHIGZOOHBGBZ-UHFFFAOYSA-N
XLogP2.25
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenyl)methylsulfanyl]butanedioic acid?
The IUPAC name of 2-[(4-ethoxyphenyl)methylsulfanyl]butanedioic acid (CID 659321) is 2-[(4-ethoxyphenyl)methylsulfanyl]butanedioic acid.
What is the SMILES notation for 2-[(4-ethoxyphenyl)methylsulfanyl]butanedioic acid?
The canonical SMILES for 2-[(4-ethoxyphenyl)methylsulfanyl]butanedioic acid is CCOc1ccc(CSC(CC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[(4-ethoxyphenyl)methylsulfanyl]butanedioic acid?
The InChIKey is SVCHIGZOOHBGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5S/c1-2-18-10-5-3-9(4-6-10)8-19-11(13(16)17)7-12(14)15/h3-6,11H,2,7-8H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(4-ethoxyphenyl)methylsulfanyl]butanedioic acid?
2-[(4-ethoxyphenyl)methylsulfanyl]butanedioic acid has a molecular weight of 284.33 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxyphenyl)methylsulfanyl]butanedioic acid is sourced from PubChem (CID 659321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).