3-[5-(bromomethyl)-4-(difluoromethyl)pyrimidin-2-yl]thiolane 1,1-dioxide

C10H11BrF2N2O2S — CID 114205861

IUPAC3-[5-(bromomethyl)-4-(difluoromethyl)pyrimidin-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(c2ncc(CBr)c(C(F)F)n2)C1
InChIInChI=1S/C10H11BrF2N2O2S/c11-3-7-4-14-10(15-8(7)9(12)13)6-1-2-18(16,17)5-6/h4,6,9H,1-3,5H2
InChIKeyROQHBTBYPBYOIN-UHFFFAOYSA-N
MW341.18 g/mol
LogP2.21
Rot. Bonds3

About 3-[5-(bromomethyl)-4-(difluoromethyl)pyrimidin-2-yl]thiolane 1,1-dioxide

3-[5-(bromomethyl)-4-(difluoromethyl)pyrimidin-2-yl]thiolane 1,1-dioxide (PubChem CID 114205861) has the molecular formula C10H11BrF2N2O2S and a molecular weight of 341.18 g/mol. Its IUPAC name is 3-[5-(bromomethyl)-4-(difluoromethyl)pyrimidin-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[5-(bromomethyl)-4-(difluoromethyl)pyrimidin-2-yl]thiolane 1,1-dioxide
PubChem CID114205861
Molecular FormulaC10H11BrF2N2O2S
Molecular Weight341.18 g/mol
Exact Mass339.97
IUPAC Name3-[5-(bromomethyl)-4-(difluoromethyl)pyrimidin-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(c2ncc(CBr)c(C(F)F)n2)C1
InChIInChI=1S/C10H11BrF2N2O2S/c11-3-7-4-14-10(15-8(7)9(12)13)6-1-2-18(16,17)5-6/h4,6,9H,1-3,5H2
InChIKeyROQHBTBYPBYOIN-UHFFFAOYSA-N
XLogP2.21
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.18
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(bromomethyl)-4-(difluoromethyl)pyrimidin-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[5-(bromomethyl)-4-(difluoromethyl)pyrimidin-2-yl]thiolane 1,1-dioxide (CID 114205861) is 3-[5-(bromomethyl)-4-(difluoromethyl)pyrimidin-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[5-(bromomethyl)-4-(difluoromethyl)pyrimidin-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[5-(bromomethyl)-4-(difluoromethyl)pyrimidin-2-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(c2ncc(CBr)c(C(F)F)n2)C1.
What is the InChIKey of 3-[5-(bromomethyl)-4-(difluoromethyl)pyrimidin-2-yl]thiolane 1,1-dioxide?
The InChIKey is ROQHBTBYPBYOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF2N2O2S/c11-3-7-4-14-10(15-8(7)9(12)13)6-1-2-18(16,17)5-6/h4,6,9H,1-3,5H2.
What are the key properties of 3-[5-(bromomethyl)-4-(difluoromethyl)pyrimidin-2-yl]thiolane 1,1-dioxide?
3-[5-(bromomethyl)-4-(difluoromethyl)pyrimidin-2-yl]thiolane 1,1-dioxide has a molecular weight of 341.18 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(bromomethyl)-4-(difluoromethyl)pyrimidin-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 114205861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).