ethyl 4-(dichloromethyl)-5-methylthiophene-3-carboxylate

C9H10Cl2O2S — CID 68941601

IUPACethyl 4-(dichloromethyl)-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1csc(C)c1C(Cl)Cl
InChIInChI=1S/C9H10Cl2O2S/c1-3-13-9(12)6-4-14-5(2)7(6)8(10)11/h4,8H,3H2,1-2H3
InChIKeyKBFSXPKDVZOETF-UHFFFAOYSA-N
MW253.15 g/mol
LogP3.71
Rot. Bonds3

About ethyl 4-(dichloromethyl)-5-methylthiophene-3-carboxylate

ethyl 4-(dichloromethyl)-5-methylthiophene-3-carboxylate (PubChem CID 68941601) has the molecular formula C9H10Cl2O2S and a molecular weight of 253.15 g/mol. Its IUPAC name is ethyl 4-(dichloromethyl)-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(dichloromethyl)-5-methylthiophene-3-carboxylate
PubChem CID68941601
Molecular FormulaC9H10Cl2O2S
Molecular Weight253.15 g/mol
Exact Mass251.98
IUPAC Nameethyl 4-(dichloromethyl)-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1csc(C)c1C(Cl)Cl
InChIInChI=1S/C9H10Cl2O2S/c1-3-13-9(12)6-4-14-5(2)7(6)8(10)11/h4,8H,3H2,1-2H3
InChIKeyKBFSXPKDVZOETF-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.15
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-ethyl-5-methylthiophene-3-carboxylate
CID 114748154
ethyl 2,4-dichlorothieno[2,3-d]pyrimidine-5-carboxylate
CID 82097838
diethyl (2S,3R)-2,3-dichlorobutanedioate
CID 13402517
ethyl 4-amino-2-chlorothieno[2,3-d]pyrimidine-5-carboxylate
CID 82065924
ethyl 4,4,6,6-tetramethylthieno[2,3-c]furan-3-carboxylate
CID 114748150
ethyl 1-benzothiophene-3-carboxylate
CID 898679
ethyl 4-methoxythiophene-3-carboxylate
CID 71721051
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
ethyl 4-chlorothieno[2,3-d]pyrimidine-5-carboxylate
CID 56687059
bis(3-methylbutyl) 2-methylthiophene-3,4-dicarboxylate
CID 69303394
ethyl 5-(2-acetyloxyethyl)-4-methylthiophene-3-carboxylate
CID 11345878
ethyl 2-chloro-4-(diethylamino)thieno[2,3-d]pyrimidine-5-carboxylate
CID 93214001

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(dichloromethyl)-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 4-(dichloromethyl)-5-methylthiophene-3-carboxylate (CID 68941601) is ethyl 4-(dichloromethyl)-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(dichloromethyl)-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(dichloromethyl)-5-methylthiophene-3-carboxylate is CCOC(=O)c1csc(C)c1C(Cl)Cl.
What is the InChIKey of ethyl 4-(dichloromethyl)-5-methylthiophene-3-carboxylate?
The InChIKey is KBFSXPKDVZOETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2O2S/c1-3-13-9(12)6-4-14-5(2)7(6)8(10)11/h4,8H,3H2,1-2H3.
What are the key properties of ethyl 4-(dichloromethyl)-5-methylthiophene-3-carboxylate?
ethyl 4-(dichloromethyl)-5-methylthiophene-3-carboxylate has a molecular weight of 253.15 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(dichloromethyl)-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 68941601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).