3-(2-methoxyethoxy)-4-methylsulfanylbenzoic acid

C11H14O4S — CID 23204630

IUPAC3-(2-methoxyethoxy)-4-methylsulfanylbenzoic acid
SMILESCOCCOc1cc(C(=O)O)ccc1SC
InChIInChI=1S/C11H14O4S/c1-14-5-6-15-9-7-8(11(12)13)3-4-10(9)16-2/h3-4,7H,5-6H2,1-2H3,(H,12,13)
InChIKeyUWUFCRMOXHIXPE-UHFFFAOYSA-N
MW242.30 g/mol
LogP2.13
Rot. Bonds6

About 3-(2-methoxyethoxy)-4-methylsulfanylbenzoic acid

3-(2-methoxyethoxy)-4-methylsulfanylbenzoic acid (PubChem CID 23204630) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 3-(2-methoxyethoxy)-4-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name3-(2-methoxyethoxy)-4-methylsulfanylbenzoic acid
PubChem CID23204630
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name3-(2-methoxyethoxy)-4-methylsulfanylbenzoic acid
SMILESCOCCOc1cc(C(=O)O)ccc1SC
InChIInChI=1S/C11H14O4S/c1-14-5-6-15-9-7-8(11(12)13)3-4-10(9)16-2/h3-4,7H,5-6H2,1-2H3,(H,12,13)
InChIKeyUWUFCRMOXHIXPE-UHFFFAOYSA-N
XLogP2.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-(2-methoxyethoxy)benzoic acid
CID 28604965
4-(2-methoxyethoxy)-3-methylbenzoic acid
CID 58551370
3-amino-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid
CID 104564096
4-(3-methoxypropoxy)-3-methylbenzoic acid
CID 62703570
3-ethoxy-4-(4-methoxybutoxy)benzoic acid
CID 104647711
3-chloro-4-(4-methoxybutoxy)benzoic acid
CID 104646800
3-chlorosulfonyl-4-(2-methoxyethoxy)benzoic acid
CID 43145264
3-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzoic acid
CID 103177358
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
4-[2-(2-methoxyethoxy)phenyl]-3-methylbenzoic acid
CID 104660748
3-methoxy-4-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103408909

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethoxy)-4-methylsulfanylbenzoic acid?
The IUPAC name of 3-(2-methoxyethoxy)-4-methylsulfanylbenzoic acid (CID 23204630) is 3-(2-methoxyethoxy)-4-methylsulfanylbenzoic acid.
What is the SMILES notation for 3-(2-methoxyethoxy)-4-methylsulfanylbenzoic acid?
The canonical SMILES for 3-(2-methoxyethoxy)-4-methylsulfanylbenzoic acid is COCCOc1cc(C(=O)O)ccc1SC.
What is the InChIKey of 3-(2-methoxyethoxy)-4-methylsulfanylbenzoic acid?
The InChIKey is UWUFCRMOXHIXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-14-5-6-15-9-7-8(11(12)13)3-4-10(9)16-2/h3-4,7H,5-6H2,1-2H3,(H,12,13).
What are the key properties of 3-(2-methoxyethoxy)-4-methylsulfanylbenzoic acid?
3-(2-methoxyethoxy)-4-methylsulfanylbenzoic acid has a molecular weight of 242.30 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethoxy)-4-methylsulfanylbenzoic acid is sourced from PubChem (CID 23204630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).