ethyl 2-(3-chloro-1-benzothiophene-2-carbonyl)sulfanylacetate

C13H11ClO3S2 — CID 2796569

IUPACethyl 2-(3-chloro-1-benzothiophene-2-carbonyl)sulfanylacetate
SMILESCCOC(=O)CSC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C13H11ClO3S2/c1-2-17-10(15)7-18-13(16)12-11(14)8-5-3-4-6-9(8)19-12/h3-6H,2,7H2,1H3
InChIKeyGMHDQSOHZADPKQ-UHFFFAOYSA-N
MW314.82 g/mol
LogP3.99
Rot. Bonds4

About ethyl 2-(3-chloro-1-benzothiophene-2-carbonyl)sulfanylacetate

ethyl 2-(3-chloro-1-benzothiophene-2-carbonyl)sulfanylacetate (PubChem CID 2796569) has the molecular formula C13H11ClO3S2 and a molecular weight of 314.82 g/mol. Its IUPAC name is ethyl 2-(3-chloro-1-benzothiophene-2-carbonyl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-1-benzothiophene-2-carbonyl)sulfanylacetate
PubChem CID2796569
Molecular FormulaC13H11ClO3S2
Molecular Weight314.82 g/mol
Exact Mass313.98
IUPAC Nameethyl 2-(3-chloro-1-benzothiophene-2-carbonyl)sulfanylacetate
SMILESCCOC(=O)CSC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C13H11ClO3S2/c1-2-17-10(15)7-18-13(16)12-11(14)8-5-3-4-6-9(8)19-12/h3-6H,2,7H2,1H3
InChIKeyGMHDQSOHZADPKQ-UHFFFAOYSA-N
XLogP3.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-1-benzothiophene-2-carbonyl)sulfanylacetate?
The IUPAC name of ethyl 2-(3-chloro-1-benzothiophene-2-carbonyl)sulfanylacetate (CID 2796569) is ethyl 2-(3-chloro-1-benzothiophene-2-carbonyl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(3-chloro-1-benzothiophene-2-carbonyl)sulfanylacetate?
The canonical SMILES for ethyl 2-(3-chloro-1-benzothiophene-2-carbonyl)sulfanylacetate is CCOC(=O)CSC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of ethyl 2-(3-chloro-1-benzothiophene-2-carbonyl)sulfanylacetate?
The InChIKey is GMHDQSOHZADPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO3S2/c1-2-17-10(15)7-18-13(16)12-11(14)8-5-3-4-6-9(8)19-12/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 2-(3-chloro-1-benzothiophene-2-carbonyl)sulfanylacetate?
ethyl 2-(3-chloro-1-benzothiophene-2-carbonyl)sulfanylacetate has a molecular weight of 314.82 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-1-benzothiophene-2-carbonyl)sulfanylacetate is sourced from PubChem (CID 2796569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).