5-[2,6-difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]sulfanylpentan-2-one

C19H21F2NOS2 — CID 148984522

IUPAC5-[2,6-difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]sulfanylpentan-2-one
SMILESCCCSc1ncccc1-c1cc(F)c(SCCCC(C)=O)c(F)c1
InChIInChI=1S/C19H21F2NOS2/c1-3-9-25-19-15(7-4-8-22-19)14-11-16(20)18(17(21)12-14)24-10-5-6-13(2)23/h4,7-8,11-12H,3,5-6,9-10H2,1-2H3
InChIKeyPWKCHRFGLIAKQP-UHFFFAOYSA-N
MW381.51 g/mol
LogP5.99
Rot. Bonds9

About 5-[2,6-difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]sulfanylpentan-2-one

5-[2,6-difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]sulfanylpentan-2-one (PubChem CID 148984522) has the molecular formula C19H21F2NOS2 and a molecular weight of 381.51 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]sulfanylpentan-2-one.

Molecular Properties

Compound Name5-[2,6-difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]sulfanylpentan-2-one
PubChem CID148984522
Molecular FormulaC19H21F2NOS2
Molecular Weight381.51 g/mol
Exact Mass381.10
IUPAC Name5-[2,6-difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]sulfanylpentan-2-one
SMILESCCCSc1ncccc1-c1cc(F)c(SCCCC(C)=O)c(F)c1
InChIInChI=1S/C19H21F2NOS2/c1-3-9-25-19-15(7-4-8-22-19)14-11-16(20)18(17(21)12-14)24-10-5-6-13(2)23/h4,7-8,11-12H,3,5-6,9-10H2,1-2H3
InChIKeyPWKCHRFGLIAKQP-UHFFFAOYSA-N
XLogP5.99
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.51
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]sulfanylpentan-2-one?
The IUPAC name of 5-[2,6-difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]sulfanylpentan-2-one (CID 148984522) is 5-[2,6-difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]sulfanylpentan-2-one.
What is the SMILES notation for 5-[2,6-difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]sulfanylpentan-2-one?
The canonical SMILES for 5-[2,6-difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]sulfanylpentan-2-one is CCCSc1ncccc1-c1cc(F)c(SCCCC(C)=O)c(F)c1.
What is the InChIKey of 5-[2,6-difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]sulfanylpentan-2-one?
The InChIKey is PWKCHRFGLIAKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2NOS2/c1-3-9-25-19-15(7-4-8-22-19)14-11-16(20)18(17(21)12-14)24-10-5-6-13(2)23/h4,7-8,11-12H,3,5-6,9-10H2,1-2H3.
What are the key properties of 5-[2,6-difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]sulfanylpentan-2-one?
5-[2,6-difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]sulfanylpentan-2-one has a molecular weight of 381.51 g/mol, XLogP of 5.99, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]sulfanylpentan-2-one is sourced from PubChem (CID 148984522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).