3-[2-(3-bromophenoxy)ethylsulfanyl]propanoic acid

C11H13BrO3S — CID 43091569

IUPAC3-[2-(3-bromophenoxy)ethylsulfanyl]propanoic acid
SMILESO=C(O)CCSCCOc1cccc(Br)c1
InChIInChI=1S/C11H13BrO3S/c12-9-2-1-3-10(8-9)15-5-7-16-6-4-11(13)14/h1-3,8H,4-7H2,(H,13,14)
InChIKeyAAJGSVONFWGOIL-UHFFFAOYSA-N
MW305.19 g/mol
LogP3.04
Rot. Bonds7

About 3-[2-(3-bromophenoxy)ethylsulfanyl]propanoic acid

3-[2-(3-bromophenoxy)ethylsulfanyl]propanoic acid (PubChem CID 43091569) has the molecular formula C11H13BrO3S and a molecular weight of 305.19 g/mol. Its IUPAC name is 3-[2-(3-bromophenoxy)ethylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(3-bromophenoxy)ethylsulfanyl]propanoic acid
PubChem CID43091569
Molecular FormulaC11H13BrO3S
Molecular Weight305.19 g/mol
Exact Mass303.98
IUPAC Name3-[2-(3-bromophenoxy)ethylsulfanyl]propanoic acid
SMILESO=C(O)CCSCCOc1cccc(Br)c1
InChIInChI=1S/C11H13BrO3S/c12-9-2-1-3-10(8-9)15-5-7-16-6-4-11(13)14/h1-3,8H,4-7H2,(H,13,14)
InChIKeyAAJGSVONFWGOIL-UHFFFAOYSA-N
XLogP3.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.19
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-[2-(2-methoxyethylsulfanyl)ethoxy]benzene
CID 60732563
N-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-(methylamino)acetamide
CID 119780648
(2R)-2-amino-N-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]propanamide
CID 119321908
N-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119780653
5-[2-(3-bromophenoxy)ethylsulfanyl]furan-2-carboxylic acid
CID 63941811
4-(3-bromophenoxy)-4-oxobutanoic acid
CID 82123982
3-(3-bromophenoxy)propylcarbamic acid
CID 69086482
3-[2-(4-cyanophenoxy)ethylsulfanyl]propanoic acid
CID 43238038
2-[2-(3-bromophenoxy)ethyl-methylamino]acetic acid
CID 43442338
CID 158271544
CID 158271544
2-[3-(3-bromophenoxy)propanoylamino]butanedioic acid
CID 78910189
2-(3-bromophenoxy)ethyl 2-phenoxyacetate
CID 55313634

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-bromophenoxy)ethylsulfanyl]propanoic acid?
The IUPAC name of 3-[2-(3-bromophenoxy)ethylsulfanyl]propanoic acid (CID 43091569) is 3-[2-(3-bromophenoxy)ethylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-(3-bromophenoxy)ethylsulfanyl]propanoic acid?
The canonical SMILES for 3-[2-(3-bromophenoxy)ethylsulfanyl]propanoic acid is O=C(O)CCSCCOc1cccc(Br)c1.
What is the InChIKey of 3-[2-(3-bromophenoxy)ethylsulfanyl]propanoic acid?
The InChIKey is AAJGSVONFWGOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3S/c12-9-2-1-3-10(8-9)15-5-7-16-6-4-11(13)14/h1-3,8H,4-7H2,(H,13,14).
What are the key properties of 3-[2-(3-bromophenoxy)ethylsulfanyl]propanoic acid?
3-[2-(3-bromophenoxy)ethylsulfanyl]propanoic acid has a molecular weight of 305.19 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-bromophenoxy)ethylsulfanyl]propanoic acid is sourced from PubChem (CID 43091569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).