3-(bromomethyl)-5-(2-bromopropan-2-yl)-1,4-oxathiane

C8H14Br2OS — CID 10018746

IUPAC3-(bromomethyl)-5-(2-bromopropan-2-yl)-1,4-oxathiane
SMILESCC(C)(Br)C1COCC(CBr)S1
InChIInChI=1S/C8H14Br2OS/c1-8(2,10)7-5-11-4-6(3-9)12-7/h6-7H,3-5H2,1-2H3
InChIKeyYHUAAQRJPRNFAE-UHFFFAOYSA-N
MW318.07 g/mol
LogP3.06
Rot. Bonds2

About 3-(bromomethyl)-5-(2-bromopropan-2-yl)-1,4-oxathiane

3-(bromomethyl)-5-(2-bromopropan-2-yl)-1,4-oxathiane (PubChem CID 10018746) has the molecular formula C8H14Br2OS and a molecular weight of 318.07 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(2-bromopropan-2-yl)-1,4-oxathiane.

Molecular Properties

Compound Name3-(bromomethyl)-5-(2-bromopropan-2-yl)-1,4-oxathiane
PubChem CID10018746
Molecular FormulaC8H14Br2OS
Molecular Weight318.07 g/mol
Exact Mass315.91
IUPAC Name3-(bromomethyl)-5-(2-bromopropan-2-yl)-1,4-oxathiane
SMILESCC(C)(Br)C1COCC(CBr)S1
InChIInChI=1S/C8H14Br2OS/c1-8(2,10)7-5-11-4-6(3-9)12-7/h6-7H,3-5H2,1-2H3
InChIKeyYHUAAQRJPRNFAE-UHFFFAOYSA-N
XLogP3.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.07
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(bromomethyl)-5-(2-bromopropan-2-yl)-1,4-oxathiane?
The IUPAC name of 3-(bromomethyl)-5-(2-bromopropan-2-yl)-1,4-oxathiane (CID 10018746) is 3-(bromomethyl)-5-(2-bromopropan-2-yl)-1,4-oxathiane.
What is the SMILES notation for 3-(bromomethyl)-5-(2-bromopropan-2-yl)-1,4-oxathiane?
The canonical SMILES for 3-(bromomethyl)-5-(2-bromopropan-2-yl)-1,4-oxathiane is CC(C)(Br)C1COCC(CBr)S1.
What is the InChIKey of 3-(bromomethyl)-5-(2-bromopropan-2-yl)-1,4-oxathiane?
The InChIKey is YHUAAQRJPRNFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14Br2OS/c1-8(2,10)7-5-11-4-6(3-9)12-7/h6-7H,3-5H2,1-2H3.
What are the key properties of 3-(bromomethyl)-5-(2-bromopropan-2-yl)-1,4-oxathiane?
3-(bromomethyl)-5-(2-bromopropan-2-yl)-1,4-oxathiane has a molecular weight of 318.07 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(2-bromopropan-2-yl)-1,4-oxathiane is sourced from PubChem (CID 10018746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).