S-[2-[1-(2-chloroethyl)pyrrol-2-yl]-2-oxoethyl] ethanethioate

C10H12ClNO2S — CID 11481977

IUPACS-[2-[1-(2-chloroethyl)pyrrol-2-yl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1cccn1CCCl
InChIInChI=1S/C10H12ClNO2S/c1-8(13)15-7-10(14)9-3-2-5-12(9)6-4-11/h2-3,5H,4,6-7H2,1H3
InChIKeyWANKXULVEVTLLA-UHFFFAOYSA-N
MW245.73 g/mol
LogP2.19
Rot. Bonds5

About S-[2-[1-(2-chloroethyl)pyrrol-2-yl]-2-oxoethyl] ethanethioate

S-[2-[1-(2-chloroethyl)pyrrol-2-yl]-2-oxoethyl] ethanethioate (PubChem CID 11481977) has the molecular formula C10H12ClNO2S and a molecular weight of 245.73 g/mol. Its IUPAC name is S-[2-[1-(2-chloroethyl)pyrrol-2-yl]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[1-(2-chloroethyl)pyrrol-2-yl]-2-oxoethyl] ethanethioate
PubChem CID11481977
Molecular FormulaC10H12ClNO2S
Molecular Weight245.73 g/mol
Exact Mass245.03
IUPAC NameS-[2-[1-(2-chloroethyl)pyrrol-2-yl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1cccn1CCCl
InChIInChI=1S/C10H12ClNO2S/c1-8(13)15-7-10(14)9-3-2-5-12(9)6-4-11/h2-3,5H,4,6-7H2,1H3
InChIKeyWANKXULVEVTLLA-UHFFFAOYSA-N
XLogP2.19
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.73
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_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-[1-(2-chloroethyl)pyrrol-2-yl]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[1-(2-chloroethyl)pyrrol-2-yl]-2-oxoethyl] ethanethioate (CID 11481977) is S-[2-[1-(2-chloroethyl)pyrrol-2-yl]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[1-(2-chloroethyl)pyrrol-2-yl]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[1-(2-chloroethyl)pyrrol-2-yl]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)c1cccn1CCCl.
What is the InChIKey of S-[2-[1-(2-chloroethyl)pyrrol-2-yl]-2-oxoethyl] ethanethioate?
The InChIKey is WANKXULVEVTLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2S/c1-8(13)15-7-10(14)9-3-2-5-12(9)6-4-11/h2-3,5H,4,6-7H2,1H3.
What are the key properties of S-[2-[1-(2-chloroethyl)pyrrol-2-yl]-2-oxoethyl] ethanethioate?
S-[2-[1-(2-chloroethyl)pyrrol-2-yl]-2-oxoethyl] ethanethioate has a molecular weight of 245.73 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[1-(2-chloroethyl)pyrrol-2-yl]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 11481977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).