O-(2-carbonochloridoylphenyl) ethanethioate

C9H7ClO2S — CID 154208486

IUPACO-(2-carbonochloridoylphenyl) ethanethioate
SMILESCC(=S)Oc1ccccc1C(=O)Cl
InChIInChI=1S/C9H7ClO2S/c1-6(13)12-8-5-3-2-4-7(8)9(10)11/h2-5H,1H3
InChIKeyYJFIZVXCLARSMQ-UHFFFAOYSA-N
MW214.67 g/mol
LogP2.79
Rot. Bonds2

About O-(2-carbonochloridoylphenyl) ethanethioate

O-(2-carbonochloridoylphenyl) ethanethioate (PubChem CID 154208486) has the molecular formula C9H7ClO2S and a molecular weight of 214.67 g/mol. Its IUPAC name is O-(2-carbonochloridoylphenyl) ethanethioate.

Molecular Properties

Compound NameO-(2-carbonochloridoylphenyl) ethanethioate
PubChem CID154208486
Molecular FormulaC9H7ClO2S
Molecular Weight214.67 g/mol
Exact Mass213.99
IUPAC NameO-(2-carbonochloridoylphenyl) ethanethioate
SMILESCC(=S)Oc1ccccc1C(=O)Cl
InChIInChI=1S/C9H7ClO2S/c1-6(13)12-8-5-3-2-4-7(8)9(10)11/h2-5H,1H3
InChIKeyYJFIZVXCLARSMQ-UHFFFAOYSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.67
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-(2-carbonochloridoylphenyl) ethanethioate?
The IUPAC name of O-(2-carbonochloridoylphenyl) ethanethioate (CID 154208486) is O-(2-carbonochloridoylphenyl) ethanethioate.
What is the SMILES notation for O-(2-carbonochloridoylphenyl) ethanethioate?
The canonical SMILES for O-(2-carbonochloridoylphenyl) ethanethioate is CC(=S)Oc1ccccc1C(=O)Cl.
What is the InChIKey of O-(2-carbonochloridoylphenyl) ethanethioate?
The InChIKey is YJFIZVXCLARSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO2S/c1-6(13)12-8-5-3-2-4-7(8)9(10)11/h2-5H,1H3.
What are the key properties of O-(2-carbonochloridoylphenyl) ethanethioate?
O-(2-carbonochloridoylphenyl) ethanethioate has a molecular weight of 214.67 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-carbonochloridoylphenyl) ethanethioate is sourced from PubChem (CID 154208486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).