2-methylsulfanylthiophene-3-carboxylate

C6H5O2S2- — CID 7021894

IUPAC2-methylsulfanylthiophene-3-carboxylate
SMILESCSc1sccc1C(=O)[O-]
InChIInChI=1S/C6H6O2S2/c1-9-6-4(5(7)8)2-3-10-6/h2-3H,1H3,(H,7,8)/p-1
InChIKeyAABWPIYTBMFEBE-UHFFFAOYSA-M
MW173.24 g/mol
LogP0.83
Rot. Bonds2

About 2-methylsulfanylthiophene-3-carboxylate

2-methylsulfanylthiophene-3-carboxylate (PubChem CID 7021894) has the molecular formula C6H5O2S2- and a molecular weight of 173.24 g/mol. Its IUPAC name is 2-methylsulfanylthiophene-3-carboxylate.

Molecular Properties

Compound Name2-methylsulfanylthiophene-3-carboxylate
PubChem CID7021894
Molecular FormulaC6H5O2S2-
Molecular Weight173.24 g/mol
Exact Mass172.97
IUPAC Name2-methylsulfanylthiophene-3-carboxylate
SMILESCSc1sccc1C(=O)[O-]
InChIInChI=1S/C6H6O2S2/c1-9-6-4(5(7)8)2-3-10-6/h2-3H,1H3,(H,7,8)/p-1
InChIKeyAABWPIYTBMFEBE-UHFFFAOYSA-M
XLogP0.83
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

thiophene-2,3-dicarboxylate
CID 7349646
2-formylthiophene-3-carboxylate
CID 40659665
2-phenylthiophene-3-carboxylate
CID 6949770
2-methylsulfanylbenzoate
CID 6932478
bis(2-methylthiophen-3-yl)methanone
CID 101441488
tetraazanium;benzene-1,2,4,5-tetracarboxylate;dihydrate
CID 139073121
1-(2-acetylthiophen-3-yl)ethanone
CID 69091147
3-benzoylthiophene-2-carboxylate
CID 6995645
(2R)-2-(2-fluorothiophen-3-yl)-2-methoxyacetate
CID 6946678
1-(2-aminothiophen-3-yl)ethanone
CID 19908024
disilver;phthalate
CID 21449237
pentakis(lead(2+));phthalate
CID 173427098

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylthiophene-3-carboxylate?
The IUPAC name of 2-methylsulfanylthiophene-3-carboxylate (CID 7021894) is 2-methylsulfanylthiophene-3-carboxylate.
What is the SMILES notation for 2-methylsulfanylthiophene-3-carboxylate?
The canonical SMILES for 2-methylsulfanylthiophene-3-carboxylate is CSc1sccc1C(=O)[O-].
What is the InChIKey of 2-methylsulfanylthiophene-3-carboxylate?
The InChIKey is AABWPIYTBMFEBE-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6O2S2/c1-9-6-4(5(7)8)2-3-10-6/h2-3H,1H3,(H,7,8)/p-1.
What are the key properties of 2-methylsulfanylthiophene-3-carboxylate?
2-methylsulfanylthiophene-3-carboxylate has a molecular weight of 173.24 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylthiophene-3-carboxylate is sourced from PubChem (CID 7021894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).