1-methyl-3-spiro[1,3-dioxolane-2,4'-2,3-dihydrothiochromene]-6'-yl-6-(trifluoromethyl)pyrimidine-2,4-dione

C17H15F3N2O4S — CID 142196249

IUPAC1-methyl-3-spiro[1,3-dioxolane-2,4'-2,3-dihydrothiochromene]-6'-yl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc3c(c2)C2(CCS3)OCCO2)c1=O
InChIInChI=1S/C17H15F3N2O4S/c1-21-13(17(18,19)20)9-14(23)22(15(21)24)10-2-3-12-11(8-10)16(4-7-27-12)25-5-6-26-16/h2-3,8-9H,4-7H2,1H3
InChIKeySWCPRMHRJGODCM-UHFFFAOYSA-N
MW400.38 g/mol
LogP2.25
Rot. Bonds1

About 1-methyl-3-spiro[1,3-dioxolane-2,4'-2,3-dihydrothiochromene]-6'-yl-6-(trifluoromethyl)pyrimidine-2,4-dione

1-methyl-3-spiro[1,3-dioxolane-2,4'-2,3-dihydrothiochromene]-6'-yl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 142196249) has the molecular formula C17H15F3N2O4S and a molecular weight of 400.38 g/mol. Its IUPAC name is 1-methyl-3-spiro[1,3-dioxolane-2,4'-2,3-dihydrothiochromene]-6'-yl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-methyl-3-spiro[1,3-dioxolane-2,4'-2,3-dihydrothiochromene]-6'-yl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID142196249
Molecular FormulaC17H15F3N2O4S
Molecular Weight400.38 g/mol
Exact Mass400.07
IUPAC Name1-methyl-3-spiro[1,3-dioxolane-2,4'-2,3-dihydrothiochromene]-6'-yl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc3c(c2)C2(CCS3)OCCO2)c1=O
InChIInChI=1S/C17H15F3N2O4S/c1-21-13(17(18,19)20)9-14(23)22(15(21)24)10-2-3-12-11(8-10)16(4-7-27-12)25-5-6-26-16/h2-3,8-9H,4-7H2,1H3
InChIKeySWCPRMHRJGODCM-UHFFFAOYSA-N
XLogP2.25
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-spiro[1,3-dioxolane-2,4'-2,3-dihydrothiochromene]-6'-yl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-methyl-3-spiro[1,3-dioxolane-2,4'-2,3-dihydrothiochromene]-6'-yl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 142196249) is 1-methyl-3-spiro[1,3-dioxolane-2,4'-2,3-dihydrothiochromene]-6'-yl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-methyl-3-spiro[1,3-dioxolane-2,4'-2,3-dihydrothiochromene]-6'-yl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-methyl-3-spiro[1,3-dioxolane-2,4'-2,3-dihydrothiochromene]-6'-yl-6-(trifluoromethyl)pyrimidine-2,4-dione is Cn1c(C(F)(F)F)cc(=O)n(-c2ccc3c(c2)C2(CCS3)OCCO2)c1=O.
What is the InChIKey of 1-methyl-3-spiro[1,3-dioxolane-2,4'-2,3-dihydrothiochromene]-6'-yl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is SWCPRMHRJGODCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O4S/c1-21-13(17(18,19)20)9-14(23)22(15(21)24)10-2-3-12-11(8-10)16(4-7-27-12)25-5-6-26-16/h2-3,8-9H,4-7H2,1H3.
What are the key properties of 1-methyl-3-spiro[1,3-dioxolane-2,4'-2,3-dihydrothiochromene]-6'-yl-6-(trifluoromethyl)pyrimidine-2,4-dione?
1-methyl-3-spiro[1,3-dioxolane-2,4'-2,3-dihydrothiochromene]-6'-yl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 400.38 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-spiro[1,3-dioxolane-2,4'-2,3-dihydrothiochromene]-6'-yl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 142196249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).