1-[2-fluoro-4-(3-hydroxy-2-pyridinyl)phenyl]-3-[(Z)-prop-1-enyl]sulfanylbut-3-en-1-one

C18H16FNO2S — CID 143032194

IUPAC1-[2-fluoro-4-(3-hydroxy-2-pyridinyl)phenyl]-3-[(Z)-prop-1-enyl]sulfanylbut-3-en-1-one
SMILESC=C(CC(=O)c1ccc(-c2ncccc2O)cc1F)S/C=C\C
InChIInChI=1S/C18H16FNO2S/c1-3-9-23-12(2)10-17(22)14-7-6-13(11-15(14)19)18-16(21)5-4-8-20-18/h3-9,11,21H,2,10H2,1H3/b9-3-
InChIKeyRXJDEFYJUOFGCD-OQFOIZHKSA-N
MW329.40 g/mol
LogP4.95
Rot. Bonds6

About 1-[2-fluoro-4-(3-hydroxy-2-pyridinyl)phenyl]-3-[(Z)-prop-1-enyl]sulfanylbut-3-en-1-one

1-[2-fluoro-4-(3-hydroxy-2-pyridinyl)phenyl]-3-[(Z)-prop-1-enyl]sulfanylbut-3-en-1-one (PubChem CID 143032194) has the molecular formula C18H16FNO2S and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-[2-fluoro-4-(3-hydroxy-2-pyridinyl)phenyl]-3-[(Z)-prop-1-enyl]sulfanylbut-3-en-1-one.

Molecular Properties

Compound Name1-[2-fluoro-4-(3-hydroxy-2-pyridinyl)phenyl]-3-[(Z)-prop-1-enyl]sulfanylbut-3-en-1-one
PubChem CID143032194
Molecular FormulaC18H16FNO2S
Molecular Weight329.40 g/mol
Exact Mass329.09
IUPAC Name1-[2-fluoro-4-(3-hydroxy-2-pyridinyl)phenyl]-3-[(Z)-prop-1-enyl]sulfanylbut-3-en-1-one
SMILESC=C(CC(=O)c1ccc(-c2ncccc2O)cc1F)S/C=C\C
InChIInChI=1S/C18H16FNO2S/c1-3-9-23-12(2)10-17(22)14-7-6-13(11-15(14)19)18-16(21)5-4-8-20-18/h3-9,11,21H,2,10H2,1H3/b9-3-
InChIKeyRXJDEFYJUOFGCD-OQFOIZHKSA-N
XLogP4.95
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(3-hydroxy-2-pyridinyl)phenyl]-3-[(Z)-prop-1-enyl]sulfanylbut-3-en-1-one?
The IUPAC name of 1-[2-fluoro-4-(3-hydroxy-2-pyridinyl)phenyl]-3-[(Z)-prop-1-enyl]sulfanylbut-3-en-1-one (CID 143032194) is 1-[2-fluoro-4-(3-hydroxy-2-pyridinyl)phenyl]-3-[(Z)-prop-1-enyl]sulfanylbut-3-en-1-one.
What is the SMILES notation for 1-[2-fluoro-4-(3-hydroxy-2-pyridinyl)phenyl]-3-[(Z)-prop-1-enyl]sulfanylbut-3-en-1-one?
The canonical SMILES for 1-[2-fluoro-4-(3-hydroxy-2-pyridinyl)phenyl]-3-[(Z)-prop-1-enyl]sulfanylbut-3-en-1-one is C=C(CC(=O)c1ccc(-c2ncccc2O)cc1F)S/C=C\C.
What is the InChIKey of 1-[2-fluoro-4-(3-hydroxy-2-pyridinyl)phenyl]-3-[(Z)-prop-1-enyl]sulfanylbut-3-en-1-one?
The InChIKey is RXJDEFYJUOFGCD-OQFOIZHKSA-N. The full InChI is InChI=1S/C18H16FNO2S/c1-3-9-23-12(2)10-17(22)14-7-6-13(11-15(14)19)18-16(21)5-4-8-20-18/h3-9,11,21H,2,10H2,1H3/b9-3-.
What are the key properties of 1-[2-fluoro-4-(3-hydroxy-2-pyridinyl)phenyl]-3-[(Z)-prop-1-enyl]sulfanylbut-3-en-1-one?
1-[2-fluoro-4-(3-hydroxy-2-pyridinyl)phenyl]-3-[(Z)-prop-1-enyl]sulfanylbut-3-en-1-one has a molecular weight of 329.40 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-(3-hydroxy-2-pyridinyl)phenyl]-3-[(Z)-prop-1-enyl]sulfanylbut-3-en-1-one is sourced from PubChem (CID 143032194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).