3-(2-methoxyethylsulfanylmethyl)thiophene-2-carboxylic acid

C9H12O3S2 — CID 63641559

IUPAC3-(2-methoxyethylsulfanylmethyl)thiophene-2-carboxylic acid
SMILESCOCCSCc1ccsc1C(=O)O
InChIInChI=1S/C9H12O3S2/c1-12-3-5-13-6-7-2-4-14-8(7)9(10)11/h2,4H,3,5-6H2,1H3,(H,10,11)
InChIKeyJRWWOSUZQVXQGT-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.33
Rot. Bonds6

About 3-(2-methoxyethylsulfanylmethyl)thiophene-2-carboxylic acid

3-(2-methoxyethylsulfanylmethyl)thiophene-2-carboxylic acid (PubChem CID 63641559) has the molecular formula C9H12O3S2 and a molecular weight of 232.33 g/mol. Its IUPAC name is 3-(2-methoxyethylsulfanylmethyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-methoxyethylsulfanylmethyl)thiophene-2-carboxylic acid
PubChem CID63641559
Molecular FormulaC9H12O3S2
Molecular Weight232.33 g/mol
Exact Mass232.02
IUPAC Name3-(2-methoxyethylsulfanylmethyl)thiophene-2-carboxylic acid
SMILESCOCCSCc1ccsc1C(=O)O
InChIInChI=1S/C9H12O3S2/c1-12-3-5-13-6-7-2-4-14-8(7)9(10)11/h2,4H,3,5-6H2,1H3,(H,10,11)
InChIKeyJRWWOSUZQVXQGT-UHFFFAOYSA-N
XLogP2.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.33
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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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethylsulfanylmethyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-(2-methoxyethylsulfanylmethyl)thiophene-2-carboxylic acid (CID 63641559) is 3-(2-methoxyethylsulfanylmethyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(2-methoxyethylsulfanylmethyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-(2-methoxyethylsulfanylmethyl)thiophene-2-carboxylic acid is COCCSCc1ccsc1C(=O)O.
What is the InChIKey of 3-(2-methoxyethylsulfanylmethyl)thiophene-2-carboxylic acid?
The InChIKey is JRWWOSUZQVXQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S2/c1-12-3-5-13-6-7-2-4-14-8(7)9(10)11/h2,4H,3,5-6H2,1H3,(H,10,11).
What are the key properties of 3-(2-methoxyethylsulfanylmethyl)thiophene-2-carboxylic acid?
3-(2-methoxyethylsulfanylmethyl)thiophene-2-carboxylic acid has a molecular weight of 232.33 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethylsulfanylmethyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 63641559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).