1-(5-chlorothiophen-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-one

C13H9ClF3NOS2 — CID 43802339

IUPAC1-(5-chlorothiophen-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-one
SMILESCC(Sc1ccc(C(F)(F)F)cn1)C(=O)c1ccc(Cl)s1
InChIInChI=1S/C13H9ClF3NOS2/c1-7(12(19)9-3-4-10(14)21-9)20-11-5-2-8(6-18-11)13(15,16)17/h2-7H,1H3
InChIKeySSIVXXUYWFQRLL-UHFFFAOYSA-N
MW351.80 g/mol
LogP5.18
Rot. Bonds4

About 1-(5-chlorothiophen-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-one

1-(5-chlorothiophen-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-one (PubChem CID 43802339) has the molecular formula C13H9ClF3NOS2 and a molecular weight of 351.80 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-one
PubChem CID43802339
Molecular FormulaC13H9ClF3NOS2
Molecular Weight351.80 g/mol
Exact Mass350.98
IUPAC Name1-(5-chlorothiophen-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-one
SMILESCC(Sc1ccc(C(F)(F)F)cn1)C(=O)c1ccc(Cl)s1
InChIInChI=1S/C13H9ClF3NOS2/c1-7(12(19)9-3-4-10(14)21-9)20-11-5-2-8(6-18-11)13(15,16)17/h2-7H,1H3
InChIKeySSIVXXUYWFQRLL-UHFFFAOYSA-N
XLogP5.18
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.80
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-one?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-one (CID 43802339) is 1-(5-chlorothiophen-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-one.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-one?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-one is CC(Sc1ccc(C(F)(F)F)cn1)C(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-one?
The InChIKey is SSIVXXUYWFQRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3NOS2/c1-7(12(19)9-3-4-10(14)21-9)20-11-5-2-8(6-18-11)13(15,16)17/h2-7H,1H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-one?
1-(5-chlorothiophen-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-one has a molecular weight of 351.80 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-one is sourced from PubChem (CID 43802339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).