(2,6-dimethylphenyl) thiophene-2-carboxylate

C13H12O2S — CID 23010851

IUPAC(2,6-dimethylphenyl) thiophene-2-carboxylate
SMILESCc1cccc(C)c1OC(=O)c1cccs1
InChIInChI=1S/C13H12O2S/c1-9-5-3-6-10(2)12(9)15-13(14)11-7-4-8-16-11/h3-8H,1-2H3
InChIKeyNMUAQGRBFUAANB-UHFFFAOYSA-N
MW232.30 g/mol
LogP3.58
Rot. Bonds2

About (2,6-dimethylphenyl) thiophene-2-carboxylate

(2,6-dimethylphenyl) thiophene-2-carboxylate (PubChem CID 23010851) has the molecular formula C13H12O2S and a molecular weight of 232.30 g/mol. Its IUPAC name is (2,6-dimethylphenyl) thiophene-2-carboxylate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) thiophene-2-carboxylate
PubChem CID23010851
Molecular FormulaC13H12O2S
Molecular Weight232.30 g/mol
Exact Mass232.06
IUPAC Name(2,6-dimethylphenyl) thiophene-2-carboxylate
SMILESCc1cccc(C)c1OC(=O)c1cccs1
InChIInChI=1S/C13H12O2S/c1-9-5-3-6-10(2)12(9)15-13(14)11-7-4-8-16-11/h3-8H,1-2H3
InChIKeyNMUAQGRBFUAANB-UHFFFAOYSA-N
XLogP3.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4H-thieno[3,2-c]chromene-2-carboxylate
CID 3588737
2-(2-Thiophenecarboxy)benzoic acid
CID 65838
2-(2-Thienyl)chromone
CID 240093
2-(4-Methoxy-3-Thiophen-2-Yl-Phenyl)ethanoic Acid
CID 118703104
7-Methoxy-3-(thiophen-3-yl)coumarin
CID 21982105
7-Methoxy-3-(thiophen-2-yl)coumarin
CID 54580315
3-(2-Thienyl)-2H-1-benzopyran-2-one
CID 14101461
Phenyl thiophene-2-carboxylate
CID 573755
BI-L 357
CID 6440014
3-(4-Methoxyphenyl)-1-(2-thienyl)-2-propen-1-one
CID 5723925
4-(Methoxycarbonyl)phenyl thiophene-2-carboxylate
CID 765269
4-Acetylphenyl 2-thiophenecarboxylate
CID 766060

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) thiophene-2-carboxylate?
The IUPAC name of (2,6-dimethylphenyl) thiophene-2-carboxylate (CID 23010851) is (2,6-dimethylphenyl) thiophene-2-carboxylate.
What is the SMILES notation for (2,6-dimethylphenyl) thiophene-2-carboxylate?
The canonical SMILES for (2,6-dimethylphenyl) thiophene-2-carboxylate is Cc1cccc(C)c1OC(=O)c1cccs1.
What is the InChIKey of (2,6-dimethylphenyl) thiophene-2-carboxylate?
The InChIKey is NMUAQGRBFUAANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2S/c1-9-5-3-6-10(2)12(9)15-13(14)11-7-4-8-16-11/h3-8H,1-2H3.
What are the key properties of (2,6-dimethylphenyl) thiophene-2-carboxylate?
(2,6-dimethylphenyl) thiophene-2-carboxylate has a molecular weight of 232.30 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) thiophene-2-carboxylate is sourced from PubChem (CID 23010851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).