methyl (E)-4-[bromo(dimethyl)-lambda4-sulfanyl]but-2-enoate

C7H13BrO2S — CID 15273181

IUPACmethyl (E)-4-[bromo(dimethyl)-lambda4-sulfanyl]but-2-enoate
SMILESCOC(=O)/C=C/CS(C)(C)Br
InChIInChI=1S/C7H13BrO2S/c1-10-7(9)5-4-6-11(2,3)8/h4-5H,6H2,1-3H3/b5-4+
InChIKeyBNSBUTPPHKTASV-SNAWJCMRSA-N
MW241.15 g/mol
LogP2.09
Rot. Bonds3

About methyl (E)-4-[bromo(dimethyl)-lambda4-sulfanyl]but-2-enoate

methyl (E)-4-[bromo(dimethyl)-lambda4-sulfanyl]but-2-enoate (PubChem CID 15273181) has the molecular formula C7H13BrO2S and a molecular weight of 241.15 g/mol. Its IUPAC name is methyl (E)-4-[bromo(dimethyl)-lambda4-sulfanyl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[bromo(dimethyl)-lambda4-sulfanyl]but-2-enoate
PubChem CID15273181
Molecular FormulaC7H13BrO2S
Molecular Weight241.15 g/mol
Exact Mass239.98
IUPAC Namemethyl (E)-4-[bromo(dimethyl)-lambda4-sulfanyl]but-2-enoate
SMILESCOC(=O)/C=C/CS(C)(C)Br
InChIInChI=1S/C7H13BrO2S/c1-10-7(9)5-4-6-11(2,3)8/h4-5H,6H2,1-3H3/b5-4+
InChIKeyBNSBUTPPHKTASV-SNAWJCMRSA-N
XLogP2.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.15
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[bromo(dimethyl)-lambda4-sulfanyl]but-2-enoate?
The IUPAC name of methyl (E)-4-[bromo(dimethyl)-lambda4-sulfanyl]but-2-enoate (CID 15273181) is methyl (E)-4-[bromo(dimethyl)-lambda4-sulfanyl]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[bromo(dimethyl)-lambda4-sulfanyl]but-2-enoate?
The canonical SMILES for methyl (E)-4-[bromo(dimethyl)-lambda4-sulfanyl]but-2-enoate is COC(=O)/C=C/CS(C)(C)Br.
What is the InChIKey of methyl (E)-4-[bromo(dimethyl)-lambda4-sulfanyl]but-2-enoate?
The InChIKey is BNSBUTPPHKTASV-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H13BrO2S/c1-10-7(9)5-4-6-11(2,3)8/h4-5H,6H2,1-3H3/b5-4+.
What are the key properties of methyl (E)-4-[bromo(dimethyl)-lambda4-sulfanyl]but-2-enoate?
methyl (E)-4-[bromo(dimethyl)-lambda4-sulfanyl]but-2-enoate has a molecular weight of 241.15 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[bromo(dimethyl)-lambda4-sulfanyl]but-2-enoate is sourced from PubChem (CID 15273181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).