2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone

C12H8ClF3N2OS — CID 2100490

IUPAC2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
SMILESO=C(CSc1ncc(C(F)(F)F)cc1Cl)c1ccc[nH]1
InChIInChI=1S/C12H8ClF3N2OS/c13-8-4-7(12(14,15)16)5-18-11(8)20-6-10(19)9-2-1-3-17-9/h1-5,17H,6H2
InChIKeyCQLTWBRLZUENRO-UHFFFAOYSA-N
MW320.72 g/mol
LogP4.06
Rot. Bonds4

About 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone (PubChem CID 2100490) has the molecular formula C12H8ClF3N2OS and a molecular weight of 320.72 g/mol. Its IUPAC name is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
PubChem CID2100490
Molecular FormulaC12H8ClF3N2OS
Molecular Weight320.72 g/mol
Exact Mass320.00
IUPAC Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
SMILESO=C(CSc1ncc(C(F)(F)F)cc1Cl)c1ccc[nH]1
InChIInChI=1S/C12H8ClF3N2OS/c13-8-4-7(12(14,15)16)5-18-11(8)20-6-10(19)9-2-1-3-17-9/h1-5,17H,6H2
InChIKeyCQLTWBRLZUENRO-UHFFFAOYSA-N
XLogP4.06
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.72
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone (CID 2100490) is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone is O=C(CSc1ncc(C(F)(F)F)cc1Cl)c1ccc[nH]1.
What is the InChIKey of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone?
The InChIKey is CQLTWBRLZUENRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2OS/c13-8-4-7(12(14,15)16)5-18-11(8)20-6-10(19)9-2-1-3-17-9/h1-5,17H,6H2.
What are the key properties of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone?
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone has a molecular weight of 320.72 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 2100490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).