4-(bromomethyl)-4-[2-(trifluoromethylsulfanyl)ethyl]oxane

C9H14BrF3OS — CID 116627952

IUPAC4-(bromomethyl)-4-[2-(trifluoromethylsulfanyl)ethyl]oxane
SMILESFC(F)(F)SCCC1(CBr)CCOCC1
InChIInChI=1S/C9H14BrF3OS/c10-7-8(1-4-14-5-2-8)3-6-15-9(11,12)13/h1-7H2
InChIKeyMPQNNSAABYTVKC-UHFFFAOYSA-N
MW307.18 g/mol
LogP3.82
Rot. Bonds4

About 4-(bromomethyl)-4-[2-(trifluoromethylsulfanyl)ethyl]oxane

4-(bromomethyl)-4-[2-(trifluoromethylsulfanyl)ethyl]oxane (PubChem CID 116627952) has the molecular formula C9H14BrF3OS and a molecular weight of 307.18 g/mol. Its IUPAC name is 4-(bromomethyl)-4-[2-(trifluoromethylsulfanyl)ethyl]oxane.

Molecular Properties

Compound Name4-(bromomethyl)-4-[2-(trifluoromethylsulfanyl)ethyl]oxane
PubChem CID116627952
Molecular FormulaC9H14BrF3OS
Molecular Weight307.18 g/mol
Exact Mass305.99
IUPAC Name4-(bromomethyl)-4-[2-(trifluoromethylsulfanyl)ethyl]oxane
SMILESFC(F)(F)SCCC1(CBr)CCOCC1
InChIInChI=1S/C9H14BrF3OS/c10-7-8(1-4-14-5-2-8)3-6-15-9(11,12)13/h1-7H2
InChIKeyMPQNNSAABYTVKC-UHFFFAOYSA-N
XLogP3.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(Bromomethyl)-4-[(methylsulfanyl)methyl]oxane
CID 65004846
3-(Bromomethyl)-3-[2-(trifluoromethylsulfanyl)ethyl]oxane
CID 105795107
4-Bromo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane
CID 106471718
3-(Bromomethyl)-2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]oxolane
CID 114535991
3-(Bromomethyl)-3-[2-(trifluoromethylsulfanyl)ethyl]oxolane
CID 116627968
4-(Bromomethyl)-4-[2-(methylsulfanyl)ethyl]oxane
CID 116108009

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-4-[2-(trifluoromethylsulfanyl)ethyl]oxane?
The IUPAC name of 4-(bromomethyl)-4-[2-(trifluoromethylsulfanyl)ethyl]oxane (CID 116627952) is 4-(bromomethyl)-4-[2-(trifluoromethylsulfanyl)ethyl]oxane.
What is the SMILES notation for 4-(bromomethyl)-4-[2-(trifluoromethylsulfanyl)ethyl]oxane?
The canonical SMILES for 4-(bromomethyl)-4-[2-(trifluoromethylsulfanyl)ethyl]oxane is FC(F)(F)SCCC1(CBr)CCOCC1.
What is the InChIKey of 4-(bromomethyl)-4-[2-(trifluoromethylsulfanyl)ethyl]oxane?
The InChIKey is MPQNNSAABYTVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrF3OS/c10-7-8(1-4-14-5-2-8)3-6-15-9(11,12)13/h1-7H2.
What are the key properties of 4-(bromomethyl)-4-[2-(trifluoromethylsulfanyl)ethyl]oxane?
4-(bromomethyl)-4-[2-(trifluoromethylsulfanyl)ethyl]oxane has a molecular weight of 307.18 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-[2-(trifluoromethylsulfanyl)ethyl]oxane is sourced from PubChem (CID 116627952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).