3-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]thiolane 1,1-dioxide

C12H19Br2F3O3S — CID 79445336

IUPAC3-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CBr)(CBr)CCCOCC(F)(F)F)C1
InChIInChI=1S/C12H19Br2F3O3S/c13-7-11(8-14,10-2-5-21(18,19)6-10)3-1-4-20-9-12(15,16)17/h10H,1-9H2
InChIKeyYTISHAUUHIHRDW-UHFFFAOYSA-N
MW460.15 g/mol
LogP3.56
Rot. Bonds8

About 3-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]thiolane 1,1-dioxide

3-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]thiolane 1,1-dioxide (PubChem CID 79445336) has the molecular formula C12H19Br2F3O3S and a molecular weight of 460.15 g/mol. Its IUPAC name is 3-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]thiolane 1,1-dioxide
PubChem CID79445336
Molecular FormulaC12H19Br2F3O3S
Molecular Weight460.15 g/mol
Exact Mass457.94
IUPAC Name3-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CBr)(CBr)CCCOCC(F)(F)F)C1
InChIInChI=1S/C12H19Br2F3O3S/c13-7-11(8-14,10-2-5-21(18,19)6-10)3-1-4-20-9-12(15,16)17/h10H,1-9H2
InChIKeyYTISHAUUHIHRDW-UHFFFAOYSA-N
XLogP3.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.15
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[1-Bromo-4-(2,2,2-trifluoroethoxy)butan-2-yl]thiolane 1,1-dioxide
CID 66048204
3-[1-Bromo-5-(2,2,2-trifluoroethoxy)pentan-2-yl]thiolane 1,1-dioxide
CID 66049944
3-[1-Bromo-2-(bromomethyl)-4-(2,2,2-trifluoroethoxy)butan-2-yl]thiolane 1,1-dioxide
CID 79453610
3-[1-Bromo-3-(2,2,2-trifluoroethoxy)propan-2-yl]thiolane 1,1-dioxide
CID 106706551
3-[1-Bromo-2-(bromomethyl)-3-(2,2,2-trifluoroethoxy)propan-2-yl]thiolane 1,1-dioxide
CID 106706646
3-[3-(Bromomethyl)oxan-3-yl]thiolane 1,1-dioxide
CID 66043470
3-(1-Bromo-5-ethoxypentan-2-yl)thiolane 1,1-dioxide
CID 66047769
3-(1-Bromo-5-methoxypentan-2-yl)thiolane 1,1-dioxide
CID 66050836
3-[1-Bromo-2-(bromomethyl)-5-ethoxypentan-2-yl]thiolane 1,1-dioxide
CID 79452848
3-[1-Bromo-2-(bromomethyl)-4-ethoxybutan-2-yl]thiolane 1,1-dioxide
CID 79452929
3-[1-Bromo-2-(bromomethyl)-5-methoxypentan-2-yl]thiolane 1,1-dioxide
CID 79453019
3-[1-Bromo-2-(bromomethyl)-3-(oxan-4-yl)propan-2-yl]thiolane 1,1-dioxide
CID 79453187

Frequently Asked Questions

What is the IUPAC name of 3-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]thiolane 1,1-dioxide (CID 79445336) is 3-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(C(CBr)(CBr)CCCOCC(F)(F)F)C1.
What is the InChIKey of 3-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]thiolane 1,1-dioxide?
The InChIKey is YTISHAUUHIHRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19Br2F3O3S/c13-7-11(8-14,10-2-5-21(18,19)6-10)3-1-4-20-9-12(15,16)17/h10H,1-9H2.
What are the key properties of 3-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]thiolane 1,1-dioxide?
3-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]thiolane 1,1-dioxide has a molecular weight of 460.15 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 79445336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).