[4-(difluoromethyl)-2-(1,1-dioxothiolan-3-yl)pyrimidin-5-yl]methanol

C10H12F2N2O3S — CID 114205171

IUPAC[4-(difluoromethyl)-2-(1,1-dioxothiolan-3-yl)pyrimidin-5-yl]methanol
SMILESO=S1(=O)CCC(c2ncc(CO)c(C(F)F)n2)C1
InChIInChI=1S/C10H12F2N2O3S/c11-9(12)8-7(4-15)3-13-10(14-8)6-1-2-18(16,17)5-6/h3,6,9,15H,1-2,4-5H2
InChIKeyQCDWOADZIJQDCL-UHFFFAOYSA-N
MW278.28 g/mol
LogP0.81
Rot. Bonds3

About [4-(difluoromethyl)-2-(1,1-dioxothiolan-3-yl)pyrimidin-5-yl]methanol

[4-(difluoromethyl)-2-(1,1-dioxothiolan-3-yl)pyrimidin-5-yl]methanol (PubChem CID 114205171) has the molecular formula C10H12F2N2O3S and a molecular weight of 278.28 g/mol. Its IUPAC name is [4-(difluoromethyl)-2-(1,1-dioxothiolan-3-yl)pyrimidin-5-yl]methanol.

Molecular Properties

Compound Name[4-(difluoromethyl)-2-(1,1-dioxothiolan-3-yl)pyrimidin-5-yl]methanol
PubChem CID114205171
Molecular FormulaC10H12F2N2O3S
Molecular Weight278.28 g/mol
Exact Mass278.05
IUPAC Name[4-(difluoromethyl)-2-(1,1-dioxothiolan-3-yl)pyrimidin-5-yl]methanol
SMILESO=S1(=O)CCC(c2ncc(CO)c(C(F)F)n2)C1
InChIInChI=1S/C10H12F2N2O3S/c11-9(12)8-7(4-15)3-13-10(14-8)6-1-2-18(16,17)5-6/h3,6,9,15H,1-2,4-5H2
InChIKeyQCDWOADZIJQDCL-UHFFFAOYSA-N
XLogP0.81
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethyl)-2-(1,1-dioxothiolan-3-yl)pyrimidin-5-yl]methanol?
The IUPAC name of [4-(difluoromethyl)-2-(1,1-dioxothiolan-3-yl)pyrimidin-5-yl]methanol (CID 114205171) is [4-(difluoromethyl)-2-(1,1-dioxothiolan-3-yl)pyrimidin-5-yl]methanol.
What is the SMILES notation for [4-(difluoromethyl)-2-(1,1-dioxothiolan-3-yl)pyrimidin-5-yl]methanol?
The canonical SMILES for [4-(difluoromethyl)-2-(1,1-dioxothiolan-3-yl)pyrimidin-5-yl]methanol is O=S1(=O)CCC(c2ncc(CO)c(C(F)F)n2)C1.
What is the InChIKey of [4-(difluoromethyl)-2-(1,1-dioxothiolan-3-yl)pyrimidin-5-yl]methanol?
The InChIKey is QCDWOADZIJQDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2O3S/c11-9(12)8-7(4-15)3-13-10(14-8)6-1-2-18(16,17)5-6/h3,6,9,15H,1-2,4-5H2.
What are the key properties of [4-(difluoromethyl)-2-(1,1-dioxothiolan-3-yl)pyrimidin-5-yl]methanol?
[4-(difluoromethyl)-2-(1,1-dioxothiolan-3-yl)pyrimidin-5-yl]methanol has a molecular weight of 278.28 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethyl)-2-(1,1-dioxothiolan-3-yl)pyrimidin-5-yl]methanol is sourced from PubChem (CID 114205171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).