methyl 3-[2-(4-bromophenoxy)ethylsulfanyl]propanoate

C12H15BrO3S — CID 60643410

IUPACmethyl 3-[2-(4-bromophenoxy)ethylsulfanyl]propanoate
SMILESCOC(=O)CCSCCOc1ccc(Br)cc1
InChIInChI=1S/C12H15BrO3S/c1-15-12(14)6-8-17-9-7-16-11-4-2-10(13)3-5-11/h2-5H,6-9H2,1H3
InChIKeyZYSDIUSZSRNAQK-UHFFFAOYSA-N
MW319.22 g/mol
LogP3.12
Rot. Bonds7

About methyl 3-[2-(4-bromophenoxy)ethylsulfanyl]propanoate

methyl 3-[2-(4-bromophenoxy)ethylsulfanyl]propanoate (PubChem CID 60643410) has the molecular formula C12H15BrO3S and a molecular weight of 319.22 g/mol. Its IUPAC name is methyl 3-[2-(4-bromophenoxy)ethylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(4-bromophenoxy)ethylsulfanyl]propanoate
PubChem CID60643410
Molecular FormulaC12H15BrO3S
Molecular Weight319.22 g/mol
Exact Mass317.99
IUPAC Namemethyl 3-[2-(4-bromophenoxy)ethylsulfanyl]propanoate
SMILESCOC(=O)CCSCCOc1ccc(Br)cc1
InChIInChI=1S/C12H15BrO3S/c1-15-12(14)6-8-17-9-7-16-11-4-2-10(13)3-5-11/h2-5H,6-9H2,1H3
InChIKeyZYSDIUSZSRNAQK-UHFFFAOYSA-N
XLogP3.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-[2-(2-methoxyethylsulfanyl)ethoxy]benzene
CID 60733175
methyl 4-[2-(4-aminophenoxy)ethylsulfanyl]butanoate
CID 82182992
methyl 3-[2-(3-aminophenoxy)ethylsulfanyl]propanoate
CID 43617683
tert-butyl 2-[2-(4-bromophenoxy)ethylsulfanyl]acetate
CID 116687437
methyl 3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate
CID 8766355
1-bromo-4-(2-pentylsulfanylethoxy)benzene
CID 107754232
methyl 3-(6-bromonaphthalen-2-yl)oxypropanoate
CID 28879850
(4-bromophenyl) 4-(4-bromophenoxy)butanoate
CID 14661638
(4-bromophenyl) 4-(4-methylphenoxy)butanoate
CID 19184274
N-cyclohexyl-3-[2-(4-methoxyphenoxy)ethylsulfanyl]propanamide
CID 134001401
methyl 3-[3-(2-hydroxyethoxy)-3-oxopropyl]sulfanylpropanoate
CID 102005460
methyl 3-[[4-[4-(4-bromophenoxy)butyl]benzoyl]amino]propanoate
CID 67485632

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-bromophenoxy)ethylsulfanyl]propanoate?
The IUPAC name of methyl 3-[2-(4-bromophenoxy)ethylsulfanyl]propanoate (CID 60643410) is methyl 3-[2-(4-bromophenoxy)ethylsulfanyl]propanoate.
What is the SMILES notation for methyl 3-[2-(4-bromophenoxy)ethylsulfanyl]propanoate?
The canonical SMILES for methyl 3-[2-(4-bromophenoxy)ethylsulfanyl]propanoate is COC(=O)CCSCCOc1ccc(Br)cc1.
What is the InChIKey of methyl 3-[2-(4-bromophenoxy)ethylsulfanyl]propanoate?
The InChIKey is ZYSDIUSZSRNAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3S/c1-15-12(14)6-8-17-9-7-16-11-4-2-10(13)3-5-11/h2-5H,6-9H2,1H3.
What are the key properties of methyl 3-[2-(4-bromophenoxy)ethylsulfanyl]propanoate?
methyl 3-[2-(4-bromophenoxy)ethylsulfanyl]propanoate has a molecular weight of 319.22 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-bromophenoxy)ethylsulfanyl]propanoate is sourced from PubChem (CID 60643410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).