S-(2-carbonochloridoyl-4-methylpentyl) ethanethioate

C9H15ClO2S — CID 12769074

IUPACS-(2-carbonochloridoyl-4-methylpentyl) ethanethioate
SMILESCC(=O)SCC(CC(C)C)C(=O)Cl
InChIInChI=1S/C9H15ClO2S/c1-6(2)4-8(9(10)12)5-13-7(3)11/h6,8H,4-5H2,1-3H3
InChIKeyLDGPJUMFNAUOPX-UHFFFAOYSA-N
MW222.74 g/mol
LogP2.69
Rot. Bonds5

About S-(2-carbonochloridoyl-4-methylpentyl) ethanethioate

S-(2-carbonochloridoyl-4-methylpentyl) ethanethioate (PubChem CID 12769074) has the molecular formula C9H15ClO2S and a molecular weight of 222.74 g/mol. Its IUPAC name is S-(2-carbonochloridoyl-4-methylpentyl) ethanethioate.

Molecular Properties

Compound NameS-(2-carbonochloridoyl-4-methylpentyl) ethanethioate
PubChem CID12769074
Molecular FormulaC9H15ClO2S
Molecular Weight222.74 g/mol
Exact Mass222.05
IUPAC NameS-(2-carbonochloridoyl-4-methylpentyl) ethanethioate
SMILESCC(=O)SCC(CC(C)C)C(=O)Cl
InChIInChI=1S/C9H15ClO2S/c1-6(2)4-8(9(10)12)5-13-7(3)11/h6,8H,4-5H2,1-3H3
InChIKeyLDGPJUMFNAUOPX-UHFFFAOYSA-N
XLogP2.69
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.74
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2-carbonochloridoyl-4-methylpentyl) ethanethioate?
The IUPAC name of S-(2-carbonochloridoyl-4-methylpentyl) ethanethioate (CID 12769074) is S-(2-carbonochloridoyl-4-methylpentyl) ethanethioate.
What is the SMILES notation for S-(2-carbonochloridoyl-4-methylpentyl) ethanethioate?
The canonical SMILES for S-(2-carbonochloridoyl-4-methylpentyl) ethanethioate is CC(=O)SCC(CC(C)C)C(=O)Cl.
What is the InChIKey of S-(2-carbonochloridoyl-4-methylpentyl) ethanethioate?
The InChIKey is LDGPJUMFNAUOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClO2S/c1-6(2)4-8(9(10)12)5-13-7(3)11/h6,8H,4-5H2,1-3H3.
What are the key properties of S-(2-carbonochloridoyl-4-methylpentyl) ethanethioate?
S-(2-carbonochloridoyl-4-methylpentyl) ethanethioate has a molecular weight of 222.74 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-carbonochloridoyl-4-methylpentyl) ethanethioate is sourced from PubChem (CID 12769074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).