3-hydroxy-2-(4-methylpyrimidin-2-yl)sulfanyl-5-phenylcyclohex-2-en-1-one

C17H16N2O2S — CID 118708977

IUPAC3-hydroxy-2-(4-methylpyrimidin-2-yl)sulfanyl-5-phenylcyclohex-2-en-1-one
SMILESCc1ccnc(SC2=C(O)CC(c3ccccc3)CC2=O)n1
InChIInChI=1S/C17H16N2O2S/c1-11-7-8-18-17(19-11)22-16-14(20)9-13(10-15(16)21)12-5-3-2-4-6-12/h2-8,13,20H,9-10H2,1H3
InChIKeyFTKQUSDCWNCAIE-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.79
Rot. Bonds3

About 3-hydroxy-2-(4-methylpyrimidin-2-yl)sulfanyl-5-phenylcyclohex-2-en-1-one

3-hydroxy-2-(4-methylpyrimidin-2-yl)sulfanyl-5-phenylcyclohex-2-en-1-one (PubChem CID 118708977) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-hydroxy-2-(4-methylpyrimidin-2-yl)sulfanyl-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-(4-methylpyrimidin-2-yl)sulfanyl-5-phenylcyclohex-2-en-1-one
PubChem CID118708977
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name3-hydroxy-2-(4-methylpyrimidin-2-yl)sulfanyl-5-phenylcyclohex-2-en-1-one
SMILESCc1ccnc(SC2=C(O)CC(c3ccccc3)CC2=O)n1
InChIInChI=1S/C17H16N2O2S/c1-11-7-8-18-17(19-11)22-16-14(20)9-13(10-15(16)21)12-5-3-2-4-6-12/h2-8,13,20H,9-10H2,1H3
InChIKeyFTKQUSDCWNCAIE-UHFFFAOYSA-N
XLogP3.79
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(4-methylpyrimidin-2-yl)sulfanyl-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-(4-methylpyrimidin-2-yl)sulfanyl-5-phenylcyclohex-2-en-1-one (CID 118708977) is 3-hydroxy-2-(4-methylpyrimidin-2-yl)sulfanyl-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-(4-methylpyrimidin-2-yl)sulfanyl-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-(4-methylpyrimidin-2-yl)sulfanyl-5-phenylcyclohex-2-en-1-one is Cc1ccnc(SC2=C(O)CC(c3ccccc3)CC2=O)n1.
What is the InChIKey of 3-hydroxy-2-(4-methylpyrimidin-2-yl)sulfanyl-5-phenylcyclohex-2-en-1-one?
The InChIKey is FTKQUSDCWNCAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-11-7-8-18-17(19-11)22-16-14(20)9-13(10-15(16)21)12-5-3-2-4-6-12/h2-8,13,20H,9-10H2,1H3.
What are the key properties of 3-hydroxy-2-(4-methylpyrimidin-2-yl)sulfanyl-5-phenylcyclohex-2-en-1-one?
3-hydroxy-2-(4-methylpyrimidin-2-yl)sulfanyl-5-phenylcyclohex-2-en-1-one has a molecular weight of 312.39 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(4-methylpyrimidin-2-yl)sulfanyl-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 118708977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).