2-(2-methylsulfanylethoxy)terephthalic acid

C11H12O5S — CID 175240037

IUPAC2-(2-methylsulfanylethoxy)terephthalic acid
SMILESCSCCOc1cc(C(=O)O)ccc1C(=O)O
InChIInChI=1S/C11H12O5S/c1-17-5-4-16-9-6-7(10(12)13)2-3-8(9)11(14)15/h2-3,6H,4-5H2,1H3,(H,12,13)(H,14,15)
InChIKeyGWZHLXOMJXCHCE-UHFFFAOYSA-N
MW256.28 g/mol
LogP1.82
Rot. Bonds6

About 2-(2-methylsulfanylethoxy)terephthalic acid

2-(2-methylsulfanylethoxy)terephthalic acid (PubChem CID 175240037) has the molecular formula C11H12O5S and a molecular weight of 256.28 g/mol. Its IUPAC name is 2-(2-methylsulfanylethoxy)terephthalic acid.

Molecular Properties

Compound Name2-(2-methylsulfanylethoxy)terephthalic acid
PubChem CID175240037
Molecular FormulaC11H12O5S
Molecular Weight256.28 g/mol
Exact Mass256.04
IUPAC Name2-(2-methylsulfanylethoxy)terephthalic acid
SMILESCSCCOc1cc(C(=O)O)ccc1C(=O)O
InChIInChI=1S/C11H12O5S/c1-17-5-4-16-9-6-7(10(12)13)2-3-8(9)11(14)15/h2-3,6H,4-5H2,1H3,(H,12,13)(H,14,15)
InChIKeyGWZHLXOMJXCHCE-UHFFFAOYSA-N
XLogP1.82
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(2-methylsulfanylethoxy)benzoic acid
CID 115573666
2-pentoxyterephthalic acid
CID 86182031
2-octadecoxyterephthalic acid
CID 142668937
4-amino-2-(3-methylsulfanylpropoxy)benzoic acid
CID 106954863
2-fluoro-4-(2-methylsulfanylethoxy)benzoic acid
CID 107675263
2-(3,5,5-trimethylhexoxy)terephthalic acid
CID 141040591
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]terephthalic acid
CID 122438342
carbonic acid;2-(2,5-dicarboxyphenyl)peroxyterephthalic acid
CID 88603711
2-(4-bromobutoxy)-4-methylbenzoic acid
CID 19039706
2-(4-ethoxyphenoxy)terephthalic acid
CID 19865560
2,4-bis[2-[2-(4-carboxyphenoxy)ethoxy]ethoxy]benzoic acid
CID 86193789
2-[10-[4-(4-hydroxyphenyl)phenoxy]decoxy]terephthalic acid
CID 100915852

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanylethoxy)terephthalic acid?
The IUPAC name of 2-(2-methylsulfanylethoxy)terephthalic acid (CID 175240037) is 2-(2-methylsulfanylethoxy)terephthalic acid.
What is the SMILES notation for 2-(2-methylsulfanylethoxy)terephthalic acid?
The canonical SMILES for 2-(2-methylsulfanylethoxy)terephthalic acid is CSCCOc1cc(C(=O)O)ccc1C(=O)O.
What is the InChIKey of 2-(2-methylsulfanylethoxy)terephthalic acid?
The InChIKey is GWZHLXOMJXCHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5S/c1-17-5-4-16-9-6-7(10(12)13)2-3-8(9)11(14)15/h2-3,6H,4-5H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-(2-methylsulfanylethoxy)terephthalic acid?
2-(2-methylsulfanylethoxy)terephthalic acid has a molecular weight of 256.28 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanylethoxy)terephthalic acid is sourced from PubChem (CID 175240037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).