2-(2-methoxyethylsulfanyl)-3-methylbenzoic acid

C11H14O3S — CID 107112661

IUPAC2-(2-methoxyethylsulfanyl)-3-methylbenzoic acid
SMILESCOCCSc1c(C)cccc1C(=O)O
InChIInChI=1S/C11H14O3S/c1-8-4-3-5-9(11(12)13)10(8)15-7-6-14-2/h3-5H,6-7H2,1-2H3,(H,12,13)
InChIKeySXZACMZCFLTUBV-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.43
Rot. Bonds5

About 2-(2-methoxyethylsulfanyl)-3-methylbenzoic acid

2-(2-methoxyethylsulfanyl)-3-methylbenzoic acid (PubChem CID 107112661) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-(2-methoxyethylsulfanyl)-3-methylbenzoic acid.

Molecular Properties

Compound Name2-(2-methoxyethylsulfanyl)-3-methylbenzoic acid
PubChem CID107112661
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name2-(2-methoxyethylsulfanyl)-3-methylbenzoic acid
SMILESCOCCSc1c(C)cccc1C(=O)O
InChIInChI=1S/C11H14O3S/c1-8-4-3-5-9(11(12)13)10(8)15-7-6-14-2/h3-5H,6-7H2,1-2H3,(H,12,13)
InChIKeySXZACMZCFLTUBV-UHFFFAOYSA-N
XLogP2.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-(2-methylsulfonylethylsulfanyl)benzoic acid
CID 107112693
2-(2-methoxyethylsulfanyl)-3-methylbenzonitrile
CID 107110812
3-methyl-2-[(3-methylphenyl)methylsulfanyl]benzoic acid
CID 107112680
2-(4-methoxybutylamino)-3-methylbenzoic acid
CID 107111955
carbonic acid;2-methoxy-3-methylbenzoic acid
CID 69114521
CID 175079027
CID 175079027
1-methoxypropane;phthalic acid
CID 174535712
2-[3-(2-methoxyethoxy)propylsulfanyl]benzoic acid
CID 103408928
2-(2-methoxyethyl)-3-methylsulfonylbenzoic acid
CID 175937072
2-[2-(3-methylphenoxy)ethylsulfanyl]benzoic acid
CID 43238209
2-(4-methoxybutan-2-ylcarbamoylamino)-3-methylbenzoic acid
CID 64605302
2-bromobenzene-1,3-dicarboxylic acid;2-bromo-1,3-dimethylbenzene
CID 167562654

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethylsulfanyl)-3-methylbenzoic acid?
The IUPAC name of 2-(2-methoxyethylsulfanyl)-3-methylbenzoic acid (CID 107112661) is 2-(2-methoxyethylsulfanyl)-3-methylbenzoic acid.
What is the SMILES notation for 2-(2-methoxyethylsulfanyl)-3-methylbenzoic acid?
The canonical SMILES for 2-(2-methoxyethylsulfanyl)-3-methylbenzoic acid is COCCSc1c(C)cccc1C(=O)O.
What is the InChIKey of 2-(2-methoxyethylsulfanyl)-3-methylbenzoic acid?
The InChIKey is SXZACMZCFLTUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-8-4-3-5-9(11(12)13)10(8)15-7-6-14-2/h3-5H,6-7H2,1-2H3,(H,12,13).
What are the key properties of 2-(2-methoxyethylsulfanyl)-3-methylbenzoic acid?
2-(2-methoxyethylsulfanyl)-3-methylbenzoic acid has a molecular weight of 226.30 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethylsulfanyl)-3-methylbenzoic acid is sourced from PubChem (CID 107112661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).