2-sulfanylethyl thiophene-2-carboxylate

C7H8O2S2 — CID 175040305

IUPAC2-sulfanylethyl thiophene-2-carboxylate
SMILESO=C(OCCS)c1cccs1
InChIInChI=1S/C7H8O2S2/c8-7(9-3-4-10)6-2-1-5-11-6/h1-2,5,10H,3-4H2
InChIKeyUCIGJSYMOALMKY-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.83
Rot. Bonds3

About 2-sulfanylethyl thiophene-2-carboxylate

2-sulfanylethyl thiophene-2-carboxylate (PubChem CID 175040305) has the molecular formula C7H8O2S2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 2-sulfanylethyl thiophene-2-carboxylate.

Molecular Properties

Compound Name2-sulfanylethyl thiophene-2-carboxylate
PubChem CID175040305
Molecular FormulaC7H8O2S2
Molecular Weight188.27 g/mol
Exact Mass188.00
IUPAC Name2-sulfanylethyl thiophene-2-carboxylate
SMILESO=C(OCCS)c1cccs1
InChIInChI=1S/C7H8O2S2/c8-7(9-3-4-10)6-2-1-5-11-6/h1-2,5,10H,3-4H2
InChIKeyUCIGJSYMOALMKY-UHFFFAOYSA-N
XLogP1.83
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(thiophene-2-carbonyloxy)propanoic acid
CID 138555972
2-(dimethylamino)ethyl thiophene-2-carboxylate;hydrochloride
CID 52998113
aminomethyl thiophene-2-carboxylate
CID 142796710
2-(2-methoxyethoxy)ethyl thiophene-2-carboxylate
CID 174814348
heptyl thiophene-2-carboxylate
CID 574115
4-cyanobutyl thiophene-2-carboxylate
CID 132538634
4-(2-methylprop-2-enoyloxy)butyl thiophene-2-carboxylate
CID 21182205
3-(dibutylamino)propyl thiophene-2-carboxylate;hydrochloride
CID 3032008
(2,6-dichlorophenyl)methyl thiophene-2-carboxylate
CID 925952
1,3-diaminopropan-2-yl thiophene-2-carboxylate
CID 139769696
2,3-dichloropropyl thiophene-2-carboxylate
CID 102162681
[4-(thiophene-2-carbonyloxy)phenyl] thiophene-2-carboxylate
CID 811680

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylethyl thiophene-2-carboxylate?
The IUPAC name of 2-sulfanylethyl thiophene-2-carboxylate (CID 175040305) is 2-sulfanylethyl thiophene-2-carboxylate.
What is the SMILES notation for 2-sulfanylethyl thiophene-2-carboxylate?
The canonical SMILES for 2-sulfanylethyl thiophene-2-carboxylate is O=C(OCCS)c1cccs1.
What is the InChIKey of 2-sulfanylethyl thiophene-2-carboxylate?
The InChIKey is UCIGJSYMOALMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2S2/c8-7(9-3-4-10)6-2-1-5-11-6/h1-2,5,10H,3-4H2.
What are the key properties of 2-sulfanylethyl thiophene-2-carboxylate?
2-sulfanylethyl thiophene-2-carboxylate has a molecular weight of 188.27 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylethyl thiophene-2-carboxylate is sourced from PubChem (CID 175040305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).