methyl 2-bromo-3-propylsulfanylpropanoate

C7H13BrO2S — CID 81092464

IUPACmethyl 2-bromo-3-propylsulfanylpropanoate
SMILESCCCSCC(Br)C(=O)OC
InChIInChI=1S/C7H13BrO2S/c1-3-4-11-5-6(8)7(9)10-2/h6H,3-5H2,1-2H3
InChIKeyBRTCJLMSYFPDQD-UHFFFAOYSA-N
MW241.15 g/mol
LogP2.07
Rot. Bonds5

About methyl 2-bromo-3-propylsulfanylpropanoate

methyl 2-bromo-3-propylsulfanylpropanoate (PubChem CID 81092464) has the molecular formula C7H13BrO2S and a molecular weight of 241.15 g/mol. Its IUPAC name is methyl 2-bromo-3-propylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-propylsulfanylpropanoate
PubChem CID81092464
Molecular FormulaC7H13BrO2S
Molecular Weight241.15 g/mol
Exact Mass239.98
IUPAC Namemethyl 2-bromo-3-propylsulfanylpropanoate
SMILESCCCSCC(Br)C(=O)OC
InChIInChI=1S/C7H13BrO2S/c1-3-4-11-5-6(8)7(9)10-2/h6H,3-5H2,1-2H3
InChIKeyBRTCJLMSYFPDQD-UHFFFAOYSA-N
XLogP2.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.15
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-bromo-3-pentylsulfanylpropanoate
CID 107746184
3-amino-4-[(1-methoxy-1-oxo-3-propylsulfanylpropan-2-yl)amino]-4-oxobutanoic acid
CID 54324498
methyl 2-methyl-3-oxo-4-propylsulfanylbutanoate
CID 65129114
methyl (2S)-2-bromotetradecanoate
CID 95858647
methyl 3-decylsulfanyl-2-methylpropanoate
CID 66112872
ethyl 3-oxo-2-(propylsulfanylmethyl)butanoate
CID 138376815
methyl 3-(2-ethylsulfanylethylsulfanyl)-2-methylpropanoate
CID 115646956
methyl (2R,3S)-2,3-dibromononanoate
CID 134966243
methyl (2R)-2-amino-3-(2-hydroxyethylsulfanyl)propanoate
CID 12858851
methyl 2-bromo-3-(4-bromophenyl)sulfanylpropanoate
CID 81091387
methyl 2-bromo-4-butoxybutanoate
CID 21468873
methyl 2-bromo-4-oxobutanoate
CID 141401171

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-propylsulfanylpropanoate?
The IUPAC name of methyl 2-bromo-3-propylsulfanylpropanoate (CID 81092464) is methyl 2-bromo-3-propylsulfanylpropanoate.
What is the SMILES notation for methyl 2-bromo-3-propylsulfanylpropanoate?
The canonical SMILES for methyl 2-bromo-3-propylsulfanylpropanoate is CCCSCC(Br)C(=O)OC.
What is the InChIKey of methyl 2-bromo-3-propylsulfanylpropanoate?
The InChIKey is BRTCJLMSYFPDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrO2S/c1-3-4-11-5-6(8)7(9)10-2/h6H,3-5H2,1-2H3.
What are the key properties of methyl 2-bromo-3-propylsulfanylpropanoate?
methyl 2-bromo-3-propylsulfanylpropanoate has a molecular weight of 241.15 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-propylsulfanylpropanoate is sourced from PubChem (CID 81092464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).