(5-ethoxycarbonylthiophen-2-yl)methanesulfinic acid

C8H10O4S2 — CID 174550421

IUPAC(5-ethoxycarbonylthiophen-2-yl)methanesulfinic acid
SMILESCCOC(=O)c1ccc(CS(=O)O)s1
InChIInChI=1S/C8H10O4S2/c1-2-12-8(9)7-4-3-6(13-7)5-14(10)11/h3-4H,2,5H2,1H3,(H,10,11)
InChIKeyXHZHMBKDWKUYOY-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.65
Rot. Bonds4

About (5-ethoxycarbonylthiophen-2-yl)methanesulfinic acid

(5-ethoxycarbonylthiophen-2-yl)methanesulfinic acid (PubChem CID 174550421) has the molecular formula C8H10O4S2 and a molecular weight of 234.30 g/mol. Its IUPAC name is (5-ethoxycarbonylthiophen-2-yl)methanesulfinic acid.

Molecular Properties

Compound Name(5-ethoxycarbonylthiophen-2-yl)methanesulfinic acid
PubChem CID174550421
Molecular FormulaC8H10O4S2
Molecular Weight234.30 g/mol
Exact Mass234.00
IUPAC Name(5-ethoxycarbonylthiophen-2-yl)methanesulfinic acid
SMILESCCOC(=O)c1ccc(CS(=O)O)s1
InChIInChI=1S/C8H10O4S2/c1-2-12-8(9)7-4-3-6(13-7)5-14(10)11/h3-4H,2,5H2,1H3,(H,10,11)
InChIKeyXHZHMBKDWKUYOY-UHFFFAOYSA-N
XLogP1.65
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-ethoxycarbonylthiophen-2-yl)ethanethioic S-acid
CID 57468309
(5-ethoxycarbonylthiophen-2-yl)methylphosphonic acid
CID 22992397
(5-ethoxycarbonylthiophen-2-yl)methoxy-hydroxy-oxophosphanium
CID 70003605
ethyl 5-hexylthiophene-2-carboxylate
CID 142697334
ethyl 5-(8-hydroxyoctyl)thiophene-2-carboxylate
CID 67485458
ethyl 5-(5-hydroxy-4-methylpentyl)thiophene-2-carboxylate
CID 67485049
ethyl 5-hydrazinylthiophene-2-carboxylate;hydrochloride
CID 14219735
ethyl 5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carboxylate
CID 58814529
ethyl 5-(2-chloropropanoyl)thiophene-2-carboxylate
CID 146010362
ethyl 5-[(E)-but-2-enoyl]thiophene-2-carboxylate
CID 146010349
ethyl 5-(3,3-dimethylbutanoyl)thiophene-2-carboxylate
CID 146010380
ethane;ethyl 5-(1-hydroxyethyl)thiophene-2-carboxylate
CID 143276206

Frequently Asked Questions

What is the IUPAC name of (5-ethoxycarbonylthiophen-2-yl)methanesulfinic acid?
The IUPAC name of (5-ethoxycarbonylthiophen-2-yl)methanesulfinic acid (CID 174550421) is (5-ethoxycarbonylthiophen-2-yl)methanesulfinic acid.
What is the SMILES notation for (5-ethoxycarbonylthiophen-2-yl)methanesulfinic acid?
The canonical SMILES for (5-ethoxycarbonylthiophen-2-yl)methanesulfinic acid is CCOC(=O)c1ccc(CS(=O)O)s1.
What is the InChIKey of (5-ethoxycarbonylthiophen-2-yl)methanesulfinic acid?
The InChIKey is XHZHMBKDWKUYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4S2/c1-2-12-8(9)7-4-3-6(13-7)5-14(10)11/h3-4H,2,5H2,1H3,(H,10,11).
What are the key properties of (5-ethoxycarbonylthiophen-2-yl)methanesulfinic acid?
(5-ethoxycarbonylthiophen-2-yl)methanesulfinic acid has a molecular weight of 234.30 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethoxycarbonylthiophen-2-yl)methanesulfinic acid is sourced from PubChem (CID 174550421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).