methylsulfanylmethoxymethyl 2-bromo-2-methylpropanoate

C7H13BrO3S — CID 59005631

IUPACmethylsulfanylmethoxymethyl 2-bromo-2-methylpropanoate
SMILESCSCOCOC(=O)C(C)(C)Br
InChIInChI=1S/C7H13BrO3S/c1-7(2,8)6(9)11-4-10-5-12-3/h4-5H2,1-3H3
InChIKeyAMGIUSPFZRSCML-UHFFFAOYSA-N
MW257.15 g/mol
LogP2.00
Rot. Bonds5

About methylsulfanylmethoxymethyl 2-bromo-2-methylpropanoate

methylsulfanylmethoxymethyl 2-bromo-2-methylpropanoate (PubChem CID 59005631) has the molecular formula C7H13BrO3S and a molecular weight of 257.15 g/mol. Its IUPAC name is methylsulfanylmethoxymethyl 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Namemethylsulfanylmethoxymethyl 2-bromo-2-methylpropanoate
PubChem CID59005631
Molecular FormulaC7H13BrO3S
Molecular Weight257.15 g/mol
Exact Mass255.98
IUPAC Namemethylsulfanylmethoxymethyl 2-bromo-2-methylpropanoate
SMILESCSCOCOC(=O)C(C)(C)Br
InChIInChI=1S/C7H13BrO3S/c1-7(2,8)6(9)11-4-10-5-12-3/h4-5H2,1-3H3
InChIKeyAMGIUSPFZRSCML-UHFFFAOYSA-N
XLogP2.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.15
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methylsulfanylmethoxymethyl 2-bromo-2-methylpropanoate?
The IUPAC name of methylsulfanylmethoxymethyl 2-bromo-2-methylpropanoate (CID 59005631) is methylsulfanylmethoxymethyl 2-bromo-2-methylpropanoate.
What is the SMILES notation for methylsulfanylmethoxymethyl 2-bromo-2-methylpropanoate?
The canonical SMILES for methylsulfanylmethoxymethyl 2-bromo-2-methylpropanoate is CSCOCOC(=O)C(C)(C)Br.
What is the InChIKey of methylsulfanylmethoxymethyl 2-bromo-2-methylpropanoate?
The InChIKey is AMGIUSPFZRSCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrO3S/c1-7(2,8)6(9)11-4-10-5-12-3/h4-5H2,1-3H3.
What are the key properties of methylsulfanylmethoxymethyl 2-bromo-2-methylpropanoate?
methylsulfanylmethoxymethyl 2-bromo-2-methylpropanoate has a molecular weight of 257.15 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfanylmethoxymethyl 2-bromo-2-methylpropanoate is sourced from PubChem (CID 59005631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).