1-[5-(2,3,4,5,6-pentachlorophenyl)thiophen-2-yl]ethanone

C12H5Cl5OS — CID 134618423

IUPAC1-[5-(2,3,4,5,6-pentachlorophenyl)thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)s1
InChIInChI=1S/C12H5Cl5OS/c1-4(18)5-2-3-6(19-5)7-8(13)10(15)12(17)11(16)9(7)14/h2-3H,1H3
InChIKeyKCWMSFLAGNSIJO-UHFFFAOYSA-N
MW374.50 g/mol
LogP6.88
Rot. Bonds2

About 1-[5-(2,3,4,5,6-pentachlorophenyl)thiophen-2-yl]ethanone

1-[5-(2,3,4,5,6-pentachlorophenyl)thiophen-2-yl]ethanone (PubChem CID 134618423) has the molecular formula C12H5Cl5OS and a molecular weight of 374.50 g/mol. Its IUPAC name is 1-[5-(2,3,4,5,6-pentachlorophenyl)thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(2,3,4,5,6-pentachlorophenyl)thiophen-2-yl]ethanone
PubChem CID134618423
Molecular FormulaC12H5Cl5OS
Molecular Weight374.50 g/mol
Exact Mass371.85
IUPAC Name1-[5-(2,3,4,5,6-pentachlorophenyl)thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)s1
InChIInChI=1S/C12H5Cl5OS/c1-4(18)5-2-3-6(19-5)7-8(13)10(15)12(17)11(16)9(7)14/h2-3H,1H3
InChIKeyKCWMSFLAGNSIJO-UHFFFAOYSA-N
XLogP6.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.50
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,3,4,5,6-pentachlorophenyl)thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-(2,3,4,5,6-pentachlorophenyl)thiophen-2-yl]ethanone (CID 134618423) is 1-[5-(2,3,4,5,6-pentachlorophenyl)thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-(2,3,4,5,6-pentachlorophenyl)thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-(2,3,4,5,6-pentachlorophenyl)thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)s1.
What is the InChIKey of 1-[5-(2,3,4,5,6-pentachlorophenyl)thiophen-2-yl]ethanone?
The InChIKey is KCWMSFLAGNSIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl5OS/c1-4(18)5-2-3-6(19-5)7-8(13)10(15)12(17)11(16)9(7)14/h2-3H,1H3.
What are the key properties of 1-[5-(2,3,4,5,6-pentachlorophenyl)thiophen-2-yl]ethanone?
1-[5-(2,3,4,5,6-pentachlorophenyl)thiophen-2-yl]ethanone has a molecular weight of 374.50 g/mol, XLogP of 6.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,3,4,5,6-pentachlorophenyl)thiophen-2-yl]ethanone is sourced from PubChem (CID 134618423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).