4-(bromomethyl)-4-(2-methylbutylsulfanylmethyl)oxane

C12H23BrOS — CID 107746910

IUPAC4-(bromomethyl)-4-(2-methylbutylsulfanylmethyl)oxane
SMILESCCC(C)CSCC1(CBr)CCOCC1
InChIInChI=1S/C12H23BrOS/c1-3-11(2)8-15-10-12(9-13)4-6-14-7-5-12/h11H,3-10H2,1-2H3
InChIKeyYRNNITCTKYMPRW-UHFFFAOYSA-N
MW295.29 g/mol
LogP3.96
Rot. Bonds6

About 4-(bromomethyl)-4-(2-methylbutylsulfanylmethyl)oxane

4-(bromomethyl)-4-(2-methylbutylsulfanylmethyl)oxane (PubChem CID 107746910) has the molecular formula C12H23BrOS and a molecular weight of 295.29 g/mol. Its IUPAC name is 4-(bromomethyl)-4-(2-methylbutylsulfanylmethyl)oxane.

Molecular Properties

Compound Name4-(bromomethyl)-4-(2-methylbutylsulfanylmethyl)oxane
PubChem CID107746910
Molecular FormulaC12H23BrOS
Molecular Weight295.29 g/mol
Exact Mass294.07
IUPAC Name4-(bromomethyl)-4-(2-methylbutylsulfanylmethyl)oxane
SMILESCCC(C)CSCC1(CBr)CCOCC1
InChIInChI=1S/C12H23BrOS/c1-3-11(2)8-15-10-12(9-13)4-6-14-7-5-12/h11H,3-10H2,1-2H3
InChIKeyYRNNITCTKYMPRW-UHFFFAOYSA-N
XLogP3.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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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Related Compounds

1-(bromomethyl)-1-(2-methylbutylsulfanylmethyl)cyclohexane
CID 107746923
4-(bromomethyl)-4-(2-methylpentyl)oxane
CID 66049300
4-(bromomethyl)-4-[(4-propan-2-ylphenyl)sulfanylmethyl]oxane
CID 65004944
[4-(2-methylbutyl)oxan-4-yl]methanol
CID 66024312
4-(bromomethyl)-4-(propan-2-yloxymethyl)oxane
CID 65004630
4-(bromomethyl)-4-butyloxane
CID 66048650
4-(bromomethyl)-4-(4-methylpentyl)oxane
CID 83168882
4-ethyl-4-(2-methylpropyl)oxane
CID 58432614
4-(bromomethyl)-4-(cyclopentylsulfanylmethyl)oxane
CID 65004441
4-(bromomethyl)-4-(ethylsulfonylmethyl)oxane
CID 65004666
4-(bromomethyl)-4-(furan-2-ylmethylsulfanylmethyl)oxane
CID 65004286
N-[[4-(bromomethyl)oxan-4-yl]methyl]-N,3-dimethylbutan-2-amine
CID 65004499

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-4-(2-methylbutylsulfanylmethyl)oxane?
The IUPAC name of 4-(bromomethyl)-4-(2-methylbutylsulfanylmethyl)oxane (CID 107746910) is 4-(bromomethyl)-4-(2-methylbutylsulfanylmethyl)oxane.
What is the SMILES notation for 4-(bromomethyl)-4-(2-methylbutylsulfanylmethyl)oxane?
The canonical SMILES for 4-(bromomethyl)-4-(2-methylbutylsulfanylmethyl)oxane is CCC(C)CSCC1(CBr)CCOCC1.
What is the InChIKey of 4-(bromomethyl)-4-(2-methylbutylsulfanylmethyl)oxane?
The InChIKey is YRNNITCTKYMPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrOS/c1-3-11(2)8-15-10-12(9-13)4-6-14-7-5-12/h11H,3-10H2,1-2H3.
What are the key properties of 4-(bromomethyl)-4-(2-methylbutylsulfanylmethyl)oxane?
4-(bromomethyl)-4-(2-methylbutylsulfanylmethyl)oxane has a molecular weight of 295.29 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-(2-methylbutylsulfanylmethyl)oxane is sourced from PubChem (CID 107746910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).