5-chloro-3-ethoxy-3H-2-benzothiophen-1-one

C10H9ClO2S — CID 102444581

IUPAC5-chloro-3-ethoxy-3H-2-benzothiophen-1-one
SMILESCCOC1SC(=O)c2ccc(Cl)cc21
InChIInChI=1S/C10H9ClO2S/c1-2-13-10-8-5-6(11)3-4-7(8)9(12)14-10/h3-5,10H,2H2,1H3
InChIKeyZFUANIVTDUDABV-UHFFFAOYSA-N
MW228.70 g/mol
LogP3.26
Rot. Bonds2

About 5-chloro-3-ethoxy-3H-2-benzothiophen-1-one

5-chloro-3-ethoxy-3H-2-benzothiophen-1-one (PubChem CID 102444581) has the molecular formula C10H9ClO2S and a molecular weight of 228.70 g/mol. Its IUPAC name is 5-chloro-3-ethoxy-3H-2-benzothiophen-1-one.

Molecular Properties

Compound Name5-chloro-3-ethoxy-3H-2-benzothiophen-1-one
PubChem CID102444581
Molecular FormulaC10H9ClO2S
Molecular Weight228.70 g/mol
Exact Mass228.00
IUPAC Name5-chloro-3-ethoxy-3H-2-benzothiophen-1-one
SMILESCCOC1SC(=O)c2ccc(Cl)cc21
InChIInChI=1S/C10H9ClO2S/c1-2-13-10-8-5-6(11)3-4-7(8)9(12)14-10/h3-5,10H,2H2,1H3
InChIKeyZFUANIVTDUDABV-UHFFFAOYSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.70
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-ethoxy-3H-2-benzothiophen-1-one?
The IUPAC name of 5-chloro-3-ethoxy-3H-2-benzothiophen-1-one (CID 102444581) is 5-chloro-3-ethoxy-3H-2-benzothiophen-1-one.
What is the SMILES notation for 5-chloro-3-ethoxy-3H-2-benzothiophen-1-one?
The canonical SMILES for 5-chloro-3-ethoxy-3H-2-benzothiophen-1-one is CCOC1SC(=O)c2ccc(Cl)cc21.
What is the InChIKey of 5-chloro-3-ethoxy-3H-2-benzothiophen-1-one?
The InChIKey is ZFUANIVTDUDABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO2S/c1-2-13-10-8-5-6(11)3-4-7(8)9(12)14-10/h3-5,10H,2H2,1H3.
What are the key properties of 5-chloro-3-ethoxy-3H-2-benzothiophen-1-one?
5-chloro-3-ethoxy-3H-2-benzothiophen-1-one has a molecular weight of 228.70 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-ethoxy-3H-2-benzothiophen-1-one is sourced from PubChem (CID 102444581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).