methyl 3-bromopropanoate;methyl 4-tritiosulfanylbutanoate

C9H17BrO4S — CID 158012883

IUPACmethyl 3-bromopropanoate;methyl 4-tritiosulfanylbutanoate
SMILESCOC(=O)CCBr.[3H]SCCCC(=O)OC
InChIInChI=1S/C5H10O2S.C4H7BrO2/c1-7-5(6)3-2-4-8;1-7-4(6)2-3-5/h8H,2-4H2,1H3;2-3H2,1H3/i/hT
InChIKeyFFCMPYUEDPIVDV-MNYXATJNSA-N
MW303.21 g/mol
LogP1.81
Rot. Bonds6

About methyl 3-bromopropanoate;methyl 4-tritiosulfanylbutanoate

methyl 3-bromopropanoate;methyl 4-tritiosulfanylbutanoate (PubChem CID 158012883) has the molecular formula C9H17BrO4S and a molecular weight of 303.21 g/mol. Its IUPAC name is methyl 3-bromopropanoate;methyl 4-tritiosulfanylbutanoate.

Molecular Properties

Compound Namemethyl 3-bromopropanoate;methyl 4-tritiosulfanylbutanoate
PubChem CID158012883
Molecular FormulaC9H17BrO4S
Molecular Weight303.21 g/mol
Exact Mass302.01
IUPAC Namemethyl 3-bromopropanoate;methyl 4-tritiosulfanylbutanoate
SMILESCOC(=O)CCBr.[3H]SCCCC(=O)OC
InChIInChI=1S/C5H10O2S.C4H7BrO2/c1-7-5(6)3-2-4-8;1-7-4(6)2-3-5/h8H,2-4H2,1H3;2-3H2,1H3/i/hT
InChIKeyFFCMPYUEDPIVDV-MNYXATJNSA-N
XLogP1.81
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.21
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 20-bromoicosanoate
CID 155895697
dimethyl 9-oxooctadecanedioate
CID 544455
CID 88795565
CID 88795565
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl pentanedioate;hydrochloride
CID 175168861
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
dimethyl hexanedioate;stannane
CID 173290076
methyl 6-oxoundecanoate
CID 12920411
methyl 12-bromododecanoate;methyl 12-iodododecanoate
CID 161281247
dimethyl hexanedioate;molecular hydrogen
CID 173272620

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromopropanoate;methyl 4-tritiosulfanylbutanoate?
The IUPAC name of methyl 3-bromopropanoate;methyl 4-tritiosulfanylbutanoate (CID 158012883) is methyl 3-bromopropanoate;methyl 4-tritiosulfanylbutanoate.
What is the SMILES notation for methyl 3-bromopropanoate;methyl 4-tritiosulfanylbutanoate?
The canonical SMILES for methyl 3-bromopropanoate;methyl 4-tritiosulfanylbutanoate is COC(=O)CCBr.[3H]SCCCC(=O)OC.
What is the InChIKey of methyl 3-bromopropanoate;methyl 4-tritiosulfanylbutanoate?
The InChIKey is FFCMPYUEDPIVDV-MNYXATJNSA-N. The full InChI is InChI=1S/C5H10O2S.C4H7BrO2/c1-7-5(6)3-2-4-8;1-7-4(6)2-3-5/h8H,2-4H2,1H3;2-3H2,1H3/i/hT.
What are the key properties of methyl 3-bromopropanoate;methyl 4-tritiosulfanylbutanoate?
methyl 3-bromopropanoate;methyl 4-tritiosulfanylbutanoate has a molecular weight of 303.21 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromopropanoate;methyl 4-tritiosulfanylbutanoate is sourced from PubChem (CID 158012883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).