4-(bromomethyl)-4-(propan-2-ylsulfanylmethyl)oxane

C10H19BrOS — CID 65004796

IUPAC4-(bromomethyl)-4-(propan-2-ylsulfanylmethyl)oxane
SMILESCC(C)SCC1(CBr)CCOCC1
InChIInChI=1S/C10H19BrOS/c1-9(2)13-8-10(7-11)3-5-12-6-4-10/h9H,3-8H2,1-2H3
InChIKeyHRKOXDKJVBEEBV-UHFFFAOYSA-N
MW267.23 g/mol
LogP3.32
Rot. Bonds4

About 4-(bromomethyl)-4-(propan-2-ylsulfanylmethyl)oxane

4-(bromomethyl)-4-(propan-2-ylsulfanylmethyl)oxane (PubChem CID 65004796) has the molecular formula C10H19BrOS and a molecular weight of 267.23 g/mol. Its IUPAC name is 4-(bromomethyl)-4-(propan-2-ylsulfanylmethyl)oxane.

Molecular Properties

Compound Name4-(bromomethyl)-4-(propan-2-ylsulfanylmethyl)oxane
PubChem CID65004796
Molecular FormulaC10H19BrOS
Molecular Weight267.23 g/mol
Exact Mass266.03
IUPAC Name4-(bromomethyl)-4-(propan-2-ylsulfanylmethyl)oxane
SMILESCC(C)SCC1(CBr)CCOCC1
InChIInChI=1S/C10H19BrOS/c1-9(2)13-8-10(7-11)3-5-12-6-4-10/h9H,3-8H2,1-2H3
InChIKeyHRKOXDKJVBEEBV-UHFFFAOYSA-N
XLogP3.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.23
LogP ≤ 53.32
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 4-(bromomethyl)-4-(propan-2-ylsulfanylmethyl)oxane?
The IUPAC name of 4-(bromomethyl)-4-(propan-2-ylsulfanylmethyl)oxane (CID 65004796) is 4-(bromomethyl)-4-(propan-2-ylsulfanylmethyl)oxane.
What is the SMILES notation for 4-(bromomethyl)-4-(propan-2-ylsulfanylmethyl)oxane?
The canonical SMILES for 4-(bromomethyl)-4-(propan-2-ylsulfanylmethyl)oxane is CC(C)SCC1(CBr)CCOCC1.
What is the InChIKey of 4-(bromomethyl)-4-(propan-2-ylsulfanylmethyl)oxane?
The InChIKey is HRKOXDKJVBEEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrOS/c1-9(2)13-8-10(7-11)3-5-12-6-4-10/h9H,3-8H2,1-2H3.
What are the key properties of 4-(bromomethyl)-4-(propan-2-ylsulfanylmethyl)oxane?
4-(bromomethyl)-4-(propan-2-ylsulfanylmethyl)oxane has a molecular weight of 267.23 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-(propan-2-ylsulfanylmethyl)oxane is sourced from PubChem (CID 65004796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).