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

C10H10BrF3N2O2S — CID 114205615

IUPAC3-[5-(bromomethyl)-4-(trifluoromethyl)pyrimidin-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(c2ncc(CBr)c(C(F)(F)F)n2)C1
InChIInChI=1S/C10H10BrF3N2O2S/c11-3-7-4-15-9(16-8(7)10(12,13)14)6-1-2-19(17,18)5-6/h4,6H,1-3,5H2
InChIKeyZJJNVTKECRRQCM-UHFFFAOYSA-N
MW359.17 g/mol
LogP2.29
Rot. Bonds2

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

3-[5-(bromomethyl)-4-(trifluoromethyl)pyrimidin-2-yl]thiolane 1,1-dioxide (PubChem CID 114205615) has the molecular formula C10H10BrF3N2O2S and a molecular weight of 359.17 g/mol. Its IUPAC name is 3-[5-(bromomethyl)-4-(trifluoromethyl)pyrimidin-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[5-(bromomethyl)-4-(trifluoromethyl)pyrimidin-2-yl]thiolane 1,1-dioxide
PubChem CID114205615
Molecular FormulaC10H10BrF3N2O2S
Molecular Weight359.17 g/mol
Exact Mass357.96
IUPAC Name3-[5-(bromomethyl)-4-(trifluoromethyl)pyrimidin-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(c2ncc(CBr)c(C(F)(F)F)n2)C1
InChIInChI=1S/C10H10BrF3N2O2S/c11-3-7-4-15-9(16-8(7)10(12,13)14)6-1-2-19(17,18)5-6/h4,6H,1-3,5H2
InChIKeyZJJNVTKECRRQCM-UHFFFAOYSA-N
XLogP2.29
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.17
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(1-Methylsulfonylethyl)-2-(trifluoromethyl)pyrimidine
CID 67212781
5-(2-Methylsulfonylethyl)-2-(trifluoromethyl)pyrimidine
CID 67212782
4-[5-Methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide
CID 130244046
[[2-(1,1-Dioxo-1,4-thiazinan-4-yl)-5-methylpyrimidin-4-yl]-difluoromethyl]phosphane
CID 170234495
2-Methyl-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide
CID 15264190
[4-(Difluoromethyl)-2-(1,1-dioxothiolan-3-yl)pyrimidin-5-yl]methanol
CID 114205171
5-(Bromomethyl)-2-(1-methylsulfonylethyl)-4-(trifluoromethyl)pyrimidine
CID 114205619
5-(Bromomethyl)-2-(cyclopentylsulfanylmethyl)-4-(trifluoromethyl)pyrimidine
CID 114205626
5-(Bromomethyl)-2-(thian-2-yl)-4-(trifluoromethyl)pyrimidine
CID 114205634
5-(Bromomethyl)-2-(2-methylpropylsulfanylmethyl)-4-(trifluoromethyl)pyrimidine
CID 114205639
3-[5-(Bromomethyl)-4-(difluoromethyl)pyrimidin-2-yl]thiolane 1,1-dioxide
CID 114205861
5-(Bromomethyl)-4-(difluoromethyl)-2-(3-methyl-1,4-dithian-2-yl)pyrimidine
CID 114205862

Frequently Asked Questions

What is the IUPAC name of 3-[5-(bromomethyl)-4-(trifluoromethyl)pyrimidin-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[5-(bromomethyl)-4-(trifluoromethyl)pyrimidin-2-yl]thiolane 1,1-dioxide (CID 114205615) is 3-[5-(bromomethyl)-4-(trifluoromethyl)pyrimidin-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[5-(bromomethyl)-4-(trifluoromethyl)pyrimidin-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[5-(bromomethyl)-4-(trifluoromethyl)pyrimidin-2-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(c2ncc(CBr)c(C(F)(F)F)n2)C1.
What is the InChIKey of 3-[5-(bromomethyl)-4-(trifluoromethyl)pyrimidin-2-yl]thiolane 1,1-dioxide?
The InChIKey is ZJJNVTKECRRQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF3N2O2S/c11-3-7-4-15-9(16-8(7)10(12,13)14)6-1-2-19(17,18)5-6/h4,6H,1-3,5H2.
What are the key properties of 3-[5-(bromomethyl)-4-(trifluoromethyl)pyrimidin-2-yl]thiolane 1,1-dioxide?
3-[5-(bromomethyl)-4-(trifluoromethyl)pyrimidin-2-yl]thiolane 1,1-dioxide has a molecular weight of 359.17 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(bromomethyl)-4-(trifluoromethyl)pyrimidin-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 114205615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).