4-(2,2-diethoxyethylsulfanyl)benzoic acid

C13H18O4S — CID 80503201

IUPAC4-(2,2-diethoxyethylsulfanyl)benzoic acid
SMILESCCOC(CSc1ccc(C(=O)O)cc1)OCC
InChIInChI=1S/C13H18O4S/c1-3-16-12(17-4-2)9-18-11-7-5-10(6-8-11)13(14)15/h5-8,12H,3-4,9H2,1-2H3,(H,14,15)
InChIKeyWIWNGULCNGEEIL-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.88
Rot. Bonds8

About 4-(2,2-diethoxyethylsulfanyl)benzoic acid

4-(2,2-diethoxyethylsulfanyl)benzoic acid (PubChem CID 80503201) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 4-(2,2-diethoxyethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name4-(2,2-diethoxyethylsulfanyl)benzoic acid
PubChem CID80503201
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name4-(2,2-diethoxyethylsulfanyl)benzoic acid
SMILESCCOC(CSc1ccc(C(=O)O)cc1)OCC
InChIInChI=1S/C13H18O4S/c1-3-16-12(17-4-2)9-18-11-7-5-10(6-8-11)13(14)15/h5-8,12H,3-4,9H2,1-2H3,(H,14,15)
InChIKeyWIWNGULCNGEEIL-UHFFFAOYSA-N
XLogP2.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(2-methylpropylsulfanyl)benzoic acid
CID 16793794
4-(2-methylbutylsulfanyl)benzoic acid
CID 62105841
2-[4-(2,2-diethoxyethylsulfanyl)phenyl]ethyl benzoate
CID 11999390
methyl 4-(2,2-diethoxyethylsulfanyl)-2-methylbenzoate
CID 18691612
4-[ethoxy(phenyl)methyl]benzoic acid
CID 22745121
4-[4-[1-(1-ethoxypropoxy)ethyl]phenyl]benzoic acid
CID 19011314
1-[4-(2,2-dimethoxyethylsulfanyl)phenyl]-2-methylpropan-1-one
CID 82164928
4-[4-(4-carboxyphenyl)sulfanylbutylsulfanyl]benzoic acid
CID 101056117
4-[(2-ethoxyphenyl)methylsulfanyl]benzoic acid
CID 43352356
4-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanylbenzoic acid
CID 60709345
4-(4-butylsulfanylphenyl)benzoic acid
CID 70387556
4-(methyldisulfanyl)benzoic acid
CID 88509406

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-diethoxyethylsulfanyl)benzoic acid?
The IUPAC name of 4-(2,2-diethoxyethylsulfanyl)benzoic acid (CID 80503201) is 4-(2,2-diethoxyethylsulfanyl)benzoic acid.
What is the SMILES notation for 4-(2,2-diethoxyethylsulfanyl)benzoic acid?
The canonical SMILES for 4-(2,2-diethoxyethylsulfanyl)benzoic acid is CCOC(CSc1ccc(C(=O)O)cc1)OCC.
What is the InChIKey of 4-(2,2-diethoxyethylsulfanyl)benzoic acid?
The InChIKey is WIWNGULCNGEEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-3-16-12(17-4-2)9-18-11-7-5-10(6-8-11)13(14)15/h5-8,12H,3-4,9H2,1-2H3,(H,14,15).
What are the key properties of 4-(2,2-diethoxyethylsulfanyl)benzoic acid?
4-(2,2-diethoxyethylsulfanyl)benzoic acid has a molecular weight of 270.35 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-diethoxyethylsulfanyl)benzoic acid is sourced from PubChem (CID 80503201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).