ethyl 4-(5-chloropentanoyl)thiomorpholine-3-carboxylate

C12H20ClNO3S — CID 54875308

IUPACethyl 4-(5-chloropentanoyl)thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1C(=O)CCCCCl
InChIInChI=1S/C12H20ClNO3S/c1-2-17-12(16)10-9-18-8-7-14(10)11(15)5-3-4-6-13/h10H,2-9H2,1H3
InChIKeyTWIAZCUSKXUPKD-UHFFFAOYSA-N
MW293.82 g/mol
LogP1.90
Rot. Bonds6

About ethyl 4-(5-chloropentanoyl)thiomorpholine-3-carboxylate

ethyl 4-(5-chloropentanoyl)thiomorpholine-3-carboxylate (PubChem CID 54875308) has the molecular formula C12H20ClNO3S and a molecular weight of 293.82 g/mol. Its IUPAC name is ethyl 4-(5-chloropentanoyl)thiomorpholine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-chloropentanoyl)thiomorpholine-3-carboxylate
PubChem CID54875308
Molecular FormulaC12H20ClNO3S
Molecular Weight293.82 g/mol
Exact Mass293.09
IUPAC Nameethyl 4-(5-chloropentanoyl)thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1C(=O)CCCCCl
InChIInChI=1S/C12H20ClNO3S/c1-2-17-12(16)10-9-18-8-7-14(10)11(15)5-3-4-6-13/h10H,2-9H2,1H3
InChIKeyTWIAZCUSKXUPKD-UHFFFAOYSA-N
XLogP1.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.82
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-chloropentanoyl)thiomorpholine-3-carboxylate?
The IUPAC name of ethyl 4-(5-chloropentanoyl)thiomorpholine-3-carboxylate (CID 54875308) is ethyl 4-(5-chloropentanoyl)thiomorpholine-3-carboxylate.
What is the SMILES notation for ethyl 4-(5-chloropentanoyl)thiomorpholine-3-carboxylate?
The canonical SMILES for ethyl 4-(5-chloropentanoyl)thiomorpholine-3-carboxylate is CCOC(=O)C1CSCCN1C(=O)CCCCCl.
What is the InChIKey of ethyl 4-(5-chloropentanoyl)thiomorpholine-3-carboxylate?
The InChIKey is TWIAZCUSKXUPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNO3S/c1-2-17-12(16)10-9-18-8-7-14(10)11(15)5-3-4-6-13/h10H,2-9H2,1H3.
What are the key properties of ethyl 4-(5-chloropentanoyl)thiomorpholine-3-carboxylate?
ethyl 4-(5-chloropentanoyl)thiomorpholine-3-carboxylate has a molecular weight of 293.82 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-chloropentanoyl)thiomorpholine-3-carboxylate is sourced from PubChem (CID 54875308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).