6-ethyl-1,3-dihydro-2-benzothiophene-5-sulfonic acid

C10H12O3S2 — CID 87451732

IUPAC6-ethyl-1,3-dihydro-2-benzothiophene-5-sulfonic acid
SMILESCCc1cc2c(cc1S(=O)(=O)O)CSC2
InChIInChI=1S/C10H12O3S2/c1-2-7-3-8-5-14-6-9(8)4-10(7)15(11,12)13/h3-4H,2,5-6H2,1H3,(H,11,12,13)
InChIKeyXEOHYRTXXVBTMI-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.24
Rot. Bonds2

About 6-ethyl-1,3-dihydro-2-benzothiophene-5-sulfonic acid

6-ethyl-1,3-dihydro-2-benzothiophene-5-sulfonic acid (PubChem CID 87451732) has the molecular formula C10H12O3S2 and a molecular weight of 244.34 g/mol. Its IUPAC name is 6-ethyl-1,3-dihydro-2-benzothiophene-5-sulfonic acid.

Molecular Properties

Compound Name6-ethyl-1,3-dihydro-2-benzothiophene-5-sulfonic acid
PubChem CID87451732
Molecular FormulaC10H12O3S2
Molecular Weight244.34 g/mol
Exact Mass244.02
IUPAC Name6-ethyl-1,3-dihydro-2-benzothiophene-5-sulfonic acid
SMILESCCc1cc2c(cc1S(=O)(=O)O)CSC2
InChIInChI=1S/C10H12O3S2/c1-2-7-3-8-5-14-6-9(8)4-10(7)15(11,12)13/h3-4H,2,5-6H2,1H3,(H,11,12,13)
InChIKeyXEOHYRTXXVBTMI-UHFFFAOYSA-N
XLogP2.24
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-ethylbenzene-1,4-disulfonic acid
CID 57045221
5-acetamido-2-ethyl-4-methylbenzenesulfonic acid
CID 163508311
7-ethyl-2,4-dioxo-1H-quinazoline-6-sulfonic acid
CID 22642157
3-ethyl-2-sulfanylbenzenesulfonic acid
CID 87251057
2,4,5-triethyl-1,3-benzothiazole-6-sulfonic acid
CID 141485017
3-ethyl-2-hydroxybenzenesulfonic acid
CID 19033634
3,5-diethyl-4-methylbenzenesulfonic acid
CID 59753207
3,6-di(nonyl)naphthalene-2,7-disulfonic acid
CID 11434893
4-ethyl-2-methylbenzenesulfonic acid
CID 87265774
2,5-dipropyl-4-undecylbenzenesulfonic acid
CID 102390588
6-decyl-2-benzothiophene-5-sulfonic acid
CID 87845511
potassium 3-sulfo-4-tetradecylphenolate
CID 101301518

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-1,3-dihydro-2-benzothiophene-5-sulfonic acid?
The IUPAC name of 6-ethyl-1,3-dihydro-2-benzothiophene-5-sulfonic acid (CID 87451732) is 6-ethyl-1,3-dihydro-2-benzothiophene-5-sulfonic acid.
What is the SMILES notation for 6-ethyl-1,3-dihydro-2-benzothiophene-5-sulfonic acid?
The canonical SMILES for 6-ethyl-1,3-dihydro-2-benzothiophene-5-sulfonic acid is CCc1cc2c(cc1S(=O)(=O)O)CSC2.
What is the InChIKey of 6-ethyl-1,3-dihydro-2-benzothiophene-5-sulfonic acid?
The InChIKey is XEOHYRTXXVBTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S2/c1-2-7-3-8-5-14-6-9(8)4-10(7)15(11,12)13/h3-4H,2,5-6H2,1H3,(H,11,12,13).
What are the key properties of 6-ethyl-1,3-dihydro-2-benzothiophene-5-sulfonic acid?
6-ethyl-1,3-dihydro-2-benzothiophene-5-sulfonic acid has a molecular weight of 244.34 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-1,3-dihydro-2-benzothiophene-5-sulfonic acid is sourced from PubChem (CID 87451732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).