2-(5-ethoxycarbonylthiophen-2-yl)ethanethioic S-acid

C9H10O3S2 — CID 57468309

IUPAC2-(5-ethoxycarbonylthiophen-2-yl)ethanethioic S-acid
SMILESCCOC(=O)c1ccc(CC(=O)S)s1
InChIInChI=1S/C9H10O3S2/c1-2-12-9(11)7-4-3-6(14-7)5-8(10)13/h3-4H,2,5H2,1H3,(H,10,13)
InChIKeyUMCRDOPDQXYUIS-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.92
Rot. Bonds4

About 2-(5-ethoxycarbonylthiophen-2-yl)ethanethioic S-acid

2-(5-ethoxycarbonylthiophen-2-yl)ethanethioic S-acid (PubChem CID 57468309) has the molecular formula C9H10O3S2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-(5-ethoxycarbonylthiophen-2-yl)ethanethioic S-acid.

Molecular Properties

Compound Name2-(5-ethoxycarbonylthiophen-2-yl)ethanethioic S-acid
PubChem CID57468309
Molecular FormulaC9H10O3S2
Molecular Weight230.31 g/mol
Exact Mass230.01
IUPAC Name2-(5-ethoxycarbonylthiophen-2-yl)ethanethioic S-acid
SMILESCCOC(=O)c1ccc(CC(=O)S)s1
InChIInChI=1S/C9H10O3S2/c1-2-12-9(11)7-4-3-6(14-7)5-8(10)13/h3-4H,2,5H2,1H3,(H,10,13)
InChIKeyUMCRDOPDQXYUIS-UHFFFAOYSA-N
XLogP1.92
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(5-ethoxycarbonylthiophen-2-yl)methoxy-hydroxy-oxophosphanium
CID 70003605
(5-ethoxycarbonylthiophen-2-yl)methanesulfinic acid
CID 174550421
(5-ethoxycarbonylthiophen-2-yl)methylphosphonic acid
CID 22992397
ethyl 5-hexylthiophene-2-carboxylate
CID 142697334
ethyl 5-(8-hydroxyoctyl)thiophene-2-carboxylate
CID 67485458
ethyl 5-(2-chloropropanoyl)thiophene-2-carboxylate
CID 146010362
ethyl 5-(5-hydroxy-4-methylpentyl)thiophene-2-carboxylate
CID 67485049
ethyl 5-(3-diethoxyphosphoryl-3,3-dimethoxypropyl)thiophene-2-carboxylate
CID 57000724
ethyl 5-hydrazinylthiophene-2-carboxylate;hydrochloride
CID 14219735
ethyl 5-(3-sulfanylprop-1-enyl)thiophene-2-carboxylate
CID 169455406
3-hydroxypropyl 5-propylthiophene-2-carboxylate
CID 139420847
ethyl 5-[(E)-but-2-enoyl]thiophene-2-carboxylate
CID 146010349

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethoxycarbonylthiophen-2-yl)ethanethioic S-acid?
The IUPAC name of 2-(5-ethoxycarbonylthiophen-2-yl)ethanethioic S-acid (CID 57468309) is 2-(5-ethoxycarbonylthiophen-2-yl)ethanethioic S-acid.
What is the SMILES notation for 2-(5-ethoxycarbonylthiophen-2-yl)ethanethioic S-acid?
The canonical SMILES for 2-(5-ethoxycarbonylthiophen-2-yl)ethanethioic S-acid is CCOC(=O)c1ccc(CC(=O)S)s1.
What is the InChIKey of 2-(5-ethoxycarbonylthiophen-2-yl)ethanethioic S-acid?
The InChIKey is UMCRDOPDQXYUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S2/c1-2-12-9(11)7-4-3-6(14-7)5-8(10)13/h3-4H,2,5H2,1H3,(H,10,13).
What are the key properties of 2-(5-ethoxycarbonylthiophen-2-yl)ethanethioic S-acid?
2-(5-ethoxycarbonylthiophen-2-yl)ethanethioic S-acid has a molecular weight of 230.31 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethoxycarbonylthiophen-2-yl)ethanethioic S-acid is sourced from PubChem (CID 57468309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).