1-[2-(bromomethyl)-3-methylbutoxy]-2-methylsulfanylbenzene

C13H19BrOS — CID 65011771

IUPAC1-[2-(bromomethyl)-3-methylbutoxy]-2-methylsulfanylbenzene
SMILESCSc1ccccc1OCC(CBr)C(C)C
InChIInChI=1S/C13H19BrOS/c1-10(2)11(8-14)9-15-12-6-4-5-7-13(12)16-3/h4-7,10-11H,8-9H2,1-3H3
InChIKeyBCWXAGAHKJCGEM-UHFFFAOYSA-N
MW303.26 g/mol
LogP4.45
Rot. Bonds6

About 1-[2-(bromomethyl)-3-methylbutoxy]-2-methylsulfanylbenzene

1-[2-(bromomethyl)-3-methylbutoxy]-2-methylsulfanylbenzene (PubChem CID 65011771) has the molecular formula C13H19BrOS and a molecular weight of 303.26 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-methylbutoxy]-2-methylsulfanylbenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-methylbutoxy]-2-methylsulfanylbenzene
PubChem CID65011771
Molecular FormulaC13H19BrOS
Molecular Weight303.26 g/mol
Exact Mass302.03
IUPAC Name1-[2-(bromomethyl)-3-methylbutoxy]-2-methylsulfanylbenzene
SMILESCSc1ccccc1OCC(CBr)C(C)C
InChIInChI=1S/C13H19BrOS/c1-10(2)11(8-14)9-15-12-6-4-5-7-13(12)16-3/h4-7,10-11H,8-9H2,1-3H3
InChIKeyBCWXAGAHKJCGEM-UHFFFAOYSA-N
XLogP4.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 54.45
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-[2-(bromomethyl)-3-methylbutoxy]-2-ethoxybenzene
CID 65011814
1-[2-(bromomethyl)-3-methylbutoxy]-2-phenylbenzene
CID 65011760
1-[2-(bromomethyl)-3-methylbutoxy]-2-butan-2-ylbenzene
CID 65012453
2-[2-(bromomethyl)-3-methylbutoxy]-1,4-difluorobenzene
CID 65011718
8-[2-(bromomethyl)-3-methylbutoxy]-2-methylquinoline
CID 65012115
methyl 2-bromo-3-(2-methylsulfanylphenoxy)propanoate
CID 81091823
2-[2-(bromomethyl)-3-methylbutoxy]naphthalene
CID 65012394
2-[2-(bromomethyl)-3-methylbutoxy]-1,3-dichlorobenzene
CID 65011768
4-bromo-2-[2-(bromomethyl)-3-methylbutoxy]-1-methylbenzene
CID 107283654
3-(2-methylsulfanylphenoxy)propan-1-ol
CID 63648478
1-[2-(bromomethyl)-3-methylbutoxy]-4-ethoxybenzene
CID 65011648
2-[2-(bromomethyl)-3-methylbutoxy]-1-chloro-4-methylbenzene
CID 65012174

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3-methylbutoxy]-2-methylsulfanylbenzene?
The IUPAC name of 1-[2-(bromomethyl)-3-methylbutoxy]-2-methylsulfanylbenzene (CID 65011771) is 1-[2-(bromomethyl)-3-methylbutoxy]-2-methylsulfanylbenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-3-methylbutoxy]-2-methylsulfanylbenzene?
The canonical SMILES for 1-[2-(bromomethyl)-3-methylbutoxy]-2-methylsulfanylbenzene is CSc1ccccc1OCC(CBr)C(C)C.
What is the InChIKey of 1-[2-(bromomethyl)-3-methylbutoxy]-2-methylsulfanylbenzene?
The InChIKey is BCWXAGAHKJCGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrOS/c1-10(2)11(8-14)9-15-12-6-4-5-7-13(12)16-3/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of 1-[2-(bromomethyl)-3-methylbutoxy]-2-methylsulfanylbenzene?
1-[2-(bromomethyl)-3-methylbutoxy]-2-methylsulfanylbenzene has a molecular weight of 303.26 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3-methylbutoxy]-2-methylsulfanylbenzene is sourced from PubChem (CID 65011771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).