4-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyloxane

C12H23BrOS — CID 65015817

IUPAC4-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyloxane
SMILESCC(C)(C)C(CBr)CSC1CCOCC1
InChIInChI=1S/C12H23BrOS/c1-12(2,3)10(8-13)9-15-11-4-6-14-7-5-11/h10-11H,4-9H2,1-3H3
InChIKeyQKABOPNMHJVROE-UHFFFAOYSA-N
MW295.29 g/mol
LogP3.96
Rot. Bonds4

About 4-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyloxane

4-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyloxane (PubChem CID 65015817) has the molecular formula C12H23BrOS and a molecular weight of 295.29 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyloxane.

Molecular Properties

Compound Name4-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyloxane
PubChem CID65015817
Molecular FormulaC12H23BrOS
Molecular Weight295.29 g/mol
Exact Mass294.07
IUPAC Name4-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyloxane
SMILESCC(C)(C)C(CBr)CSC1CCOCC1
InChIInChI=1S/C12H23BrOS/c1-12(2,3)10(8-13)9-15-11-4-6-14-7-5-11/h10-11H,4-9H2,1-3H3
InChIKeyQKABOPNMHJVROE-UHFFFAOYSA-N
XLogP3.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 53.96
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-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyloxane?
The IUPAC name of 4-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyloxane (CID 65015817) is 4-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyloxane.
What is the SMILES notation for 4-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyloxane?
The canonical SMILES for 4-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyloxane is CC(C)(C)C(CBr)CSC1CCOCC1.
What is the InChIKey of 4-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyloxane?
The InChIKey is QKABOPNMHJVROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrOS/c1-12(2,3)10(8-13)9-15-11-4-6-14-7-5-11/h10-11H,4-9H2,1-3H3.
What are the key properties of 4-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyloxane?
4-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyloxane has a molecular weight of 295.29 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-3,3-dimethylbutyl]sulfanyloxane is sourced from PubChem (CID 65015817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).