methyl 2-bromo-3-pentylsulfanylpropanoate

C9H17BrO2S — CID 107746184

IUPACmethyl 2-bromo-3-pentylsulfanylpropanoate
SMILESCCCCCSCC(Br)C(=O)OC
InChIInChI=1S/C9H17BrO2S/c1-3-4-5-6-13-7-8(10)9(11)12-2/h8H,3-7H2,1-2H3
InChIKeyMYEGZQOGLCAFHA-UHFFFAOYSA-N
MW269.20 g/mol
LogP2.85
Rot. Bonds7

About methyl 2-bromo-3-pentylsulfanylpropanoate

methyl 2-bromo-3-pentylsulfanylpropanoate (PubChem CID 107746184) has the molecular formula C9H17BrO2S and a molecular weight of 269.20 g/mol. Its IUPAC name is methyl 2-bromo-3-pentylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-pentylsulfanylpropanoate
PubChem CID107746184
Molecular FormulaC9H17BrO2S
Molecular Weight269.20 g/mol
Exact Mass268.01
IUPAC Namemethyl 2-bromo-3-pentylsulfanylpropanoate
SMILESCCCCCSCC(Br)C(=O)OC
InChIInChI=1S/C9H17BrO2S/c1-3-4-5-6-13-7-8(10)9(11)12-2/h8H,3-7H2,1-2H3
InChIKeyMYEGZQOGLCAFHA-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.20
LogP ≤ 52.85
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-propylsulfanylpropanoate
CID 81092464
methyl 3-decylsulfanyl-2-methylpropanoate
CID 66112872
methyl (2S)-2-bromotetradecanoate
CID 95858647
ethyl (2R)-2-amino-3-pentylsulfanylpropanoate
CID 57063851
ethyl 2-methyl-3-pentylsulfanylpropanoate
CID 107746182
methyl (2R,3S)-2,3-dibromononanoate
CID 134966243
(2S)-2-amino-3-dodecylsulfanylpropanoic acid
CID 98447258
methyl 2-bromo-3-(octylamino)propanoate
CID 103261436
ethyl 3-pentylsulfanyl-2-(propylamino)propanoate
CID 107755402
methyl 2-hexylsulfanylacetate
CID 12820437
methyl 3-bromo-2-hydroxyhexadecanoate
CID 71429988
methyl 9-(nonylsulfanylmethylsulfanyl)nonanoate
CID 170331817

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-pentylsulfanylpropanoate?
The IUPAC name of methyl 2-bromo-3-pentylsulfanylpropanoate (CID 107746184) is methyl 2-bromo-3-pentylsulfanylpropanoate.
What is the SMILES notation for methyl 2-bromo-3-pentylsulfanylpropanoate?
The canonical SMILES for methyl 2-bromo-3-pentylsulfanylpropanoate is CCCCCSCC(Br)C(=O)OC.
What is the InChIKey of methyl 2-bromo-3-pentylsulfanylpropanoate?
The InChIKey is MYEGZQOGLCAFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrO2S/c1-3-4-5-6-13-7-8(10)9(11)12-2/h8H,3-7H2,1-2H3.
What are the key properties of methyl 2-bromo-3-pentylsulfanylpropanoate?
methyl 2-bromo-3-pentylsulfanylpropanoate has a molecular weight of 269.20 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-pentylsulfanylpropanoate is sourced from PubChem (CID 107746184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).