1-[5-(2-chloroethylsulfanyl)thiophen-2-yl]ethanone

C8H9ClOS2 — CID 15285857

IUPAC1-[5-(2-chloroethylsulfanyl)thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(SCCCl)s1
InChIInChI=1S/C8H9ClOS2/c1-6(10)7-2-3-8(12-7)11-5-4-9/h2-3H,4-5H2,1H3
InChIKeyJYWXWMBKKLQPHQ-UHFFFAOYSA-N
MW220.75 g/mol
LogP3.28
Rot. Bonds4

About 1-[5-(2-chloroethylsulfanyl)thiophen-2-yl]ethanone

1-[5-(2-chloroethylsulfanyl)thiophen-2-yl]ethanone (PubChem CID 15285857) has the molecular formula C8H9ClOS2 and a molecular weight of 220.75 g/mol. Its IUPAC name is 1-[5-(2-chloroethylsulfanyl)thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(2-chloroethylsulfanyl)thiophen-2-yl]ethanone
PubChem CID15285857
Molecular FormulaC8H9ClOS2
Molecular Weight220.75 g/mol
Exact Mass219.98
IUPAC Name1-[5-(2-chloroethylsulfanyl)thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(SCCCl)s1
InChIInChI=1S/C8H9ClOS2/c1-6(10)7-2-3-8(12-7)11-5-4-9/h2-3H,4-5H2,1H3
InChIKeyJYWXWMBKKLQPHQ-UHFFFAOYSA-N
XLogP3.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.75
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-chloroethylsulfanyl)thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-(2-chloroethylsulfanyl)thiophen-2-yl]ethanone (CID 15285857) is 1-[5-(2-chloroethylsulfanyl)thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-(2-chloroethylsulfanyl)thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-(2-chloroethylsulfanyl)thiophen-2-yl]ethanone is CC(=O)c1ccc(SCCCl)s1.
What is the InChIKey of 1-[5-(2-chloroethylsulfanyl)thiophen-2-yl]ethanone?
The InChIKey is JYWXWMBKKLQPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClOS2/c1-6(10)7-2-3-8(12-7)11-5-4-9/h2-3H,4-5H2,1H3.
What are the key properties of 1-[5-(2-chloroethylsulfanyl)thiophen-2-yl]ethanone?
1-[5-(2-chloroethylsulfanyl)thiophen-2-yl]ethanone has a molecular weight of 220.75 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-chloroethylsulfanyl)thiophen-2-yl]ethanone is sourced from PubChem (CID 15285857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).