2-[(2-chlorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one

C15H12ClF3N2OS — CID 1488412

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESC=CCn1c(SCc2ccccc2Cl)nc(C(F)(F)F)cc1=O
InChIInChI=1S/C15H12ClF3N2OS/c1-2-7-21-13(22)8-12(15(17,18)19)20-14(21)23-9-10-5-3-4-6-11(10)16/h2-6,8H,1,7,9H2
InChIKeyVNDNNXUSCQNICI-UHFFFAOYSA-N
MW360.79 g/mol
LogP4.39
Rot. Bonds5

About 2-[(2-chlorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one

2-[(2-chlorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 1488412) has the molecular formula C15H12ClF3N2OS and a molecular weight of 360.79 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID1488412
Molecular FormulaC15H12ClF3N2OS
Molecular Weight360.79 g/mol
Exact Mass360.03
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESC=CCn1c(SCc2ccccc2Cl)nc(C(F)(F)F)cc1=O
InChIInChI=1S/C15H12ClF3N2OS/c1-2-7-21-13(22)8-12(15(17,18)19)20-14(21)23-9-10-5-3-4-6-11(10)16/h2-6,8H,1,7,9H2
InChIKeyVNDNNXUSCQNICI-UHFFFAOYSA-N
XLogP4.39
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.79
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one (CID 1488412) is 2-[(2-chlorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one is C=CCn1c(SCc2ccccc2Cl)nc(C(F)(F)F)cc1=O.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is VNDNNXUSCQNICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N2OS/c1-2-7-21-13(22)8-12(15(17,18)19)20-14(21)23-9-10-5-3-4-6-11(10)16/h2-6,8H,1,7,9H2.
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one?
2-[(2-chlorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 360.79 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 1488412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).