methyl 3-(2-chloroethyl)-4-ethyl-6-hydroxy-2-thiophen-2-ylbenzoate

C16H17ClO3S — CID 102392506

IUPACmethyl 3-(2-chloroethyl)-4-ethyl-6-hydroxy-2-thiophen-2-ylbenzoate
SMILESCCc1cc(O)c(C(=O)OC)c(-c2cccs2)c1CCCl
InChIInChI=1S/C16H17ClO3S/c1-3-10-9-12(18)15(16(19)20-2)14(11(10)6-7-17)13-5-4-8-21-13/h4-5,8-9,18H,3,6-7H2,1-2H3
InChIKeyQWRDCOCTJRUMFZ-UHFFFAOYSA-N
MW324.83 g/mol
LogP4.25
Rot. Bonds5

About methyl 3-(2-chloroethyl)-4-ethyl-6-hydroxy-2-thiophen-2-ylbenzoate

methyl 3-(2-chloroethyl)-4-ethyl-6-hydroxy-2-thiophen-2-ylbenzoate (PubChem CID 102392506) has the molecular formula C16H17ClO3S and a molecular weight of 324.83 g/mol. Its IUPAC name is methyl 3-(2-chloroethyl)-4-ethyl-6-hydroxy-2-thiophen-2-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-(2-chloroethyl)-4-ethyl-6-hydroxy-2-thiophen-2-ylbenzoate
PubChem CID102392506
Molecular FormulaC16H17ClO3S
Molecular Weight324.83 g/mol
Exact Mass324.06
IUPAC Namemethyl 3-(2-chloroethyl)-4-ethyl-6-hydroxy-2-thiophen-2-ylbenzoate
SMILESCCc1cc(O)c(C(=O)OC)c(-c2cccs2)c1CCCl
InChIInChI=1S/C16H17ClO3S/c1-3-10-9-12(18)15(16(19)20-2)14(11(10)6-7-17)13-5-4-8-21-13/h4-5,8-9,18H,3,6-7H2,1-2H3
InChIKeyQWRDCOCTJRUMFZ-UHFFFAOYSA-N
XLogP4.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chloroethyl)-4-ethyl-6-hydroxy-2-thiophen-2-ylbenzoate?
The IUPAC name of methyl 3-(2-chloroethyl)-4-ethyl-6-hydroxy-2-thiophen-2-ylbenzoate (CID 102392506) is methyl 3-(2-chloroethyl)-4-ethyl-6-hydroxy-2-thiophen-2-ylbenzoate.
What is the SMILES notation for methyl 3-(2-chloroethyl)-4-ethyl-6-hydroxy-2-thiophen-2-ylbenzoate?
The canonical SMILES for methyl 3-(2-chloroethyl)-4-ethyl-6-hydroxy-2-thiophen-2-ylbenzoate is CCc1cc(O)c(C(=O)OC)c(-c2cccs2)c1CCCl.
What is the InChIKey of methyl 3-(2-chloroethyl)-4-ethyl-6-hydroxy-2-thiophen-2-ylbenzoate?
The InChIKey is QWRDCOCTJRUMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO3S/c1-3-10-9-12(18)15(16(19)20-2)14(11(10)6-7-17)13-5-4-8-21-13/h4-5,8-9,18H,3,6-7H2,1-2H3.
What are the key properties of methyl 3-(2-chloroethyl)-4-ethyl-6-hydroxy-2-thiophen-2-ylbenzoate?
methyl 3-(2-chloroethyl)-4-ethyl-6-hydroxy-2-thiophen-2-ylbenzoate has a molecular weight of 324.83 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chloroethyl)-4-ethyl-6-hydroxy-2-thiophen-2-ylbenzoate is sourced from PubChem (CID 102392506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).