methyl 3-[(5-amino-2-hydroxyphenyl)methylsulfanyl]propanoate

C11H15NO3S — CID 43617731

IUPACmethyl 3-[(5-amino-2-hydroxyphenyl)methylsulfanyl]propanoate
SMILESCOC(=O)CCSCc1cc(N)ccc1O
InChIInChI=1S/C11H15NO3S/c1-15-11(14)4-5-16-7-8-6-9(12)2-3-10(8)13/h2-3,6,13H,4-5,7,12H2,1H3
InChIKeyXFVMPBDOBZKEJN-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.77
Rot. Bonds5

About methyl 3-[(5-amino-2-hydroxyphenyl)methylsulfanyl]propanoate

methyl 3-[(5-amino-2-hydroxyphenyl)methylsulfanyl]propanoate (PubChem CID 43617731) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is methyl 3-[(5-amino-2-hydroxyphenyl)methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5-amino-2-hydroxyphenyl)methylsulfanyl]propanoate
PubChem CID43617731
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Namemethyl 3-[(5-amino-2-hydroxyphenyl)methylsulfanyl]propanoate
SMILESCOC(=O)CCSCc1cc(N)ccc1O
InChIInChI=1S/C11H15NO3S/c1-15-11(14)4-5-16-7-8-6-9(12)2-3-10(8)13/h2-3,6,13H,4-5,7,12H2,1H3
InChIKeyXFVMPBDOBZKEJN-UHFFFAOYSA-N
XLogP1.77
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(4-amino-2-methoxyphenyl)methylsulfanyl]propanoate
CID 114112310
methyl 3-[(6-amino-1H-benzimidazol-2-yl)methylsulfanyl]propanoate
CID 43617726
methyl 3-[(2-amino-3-pyridinyl)methylsulfanyl]propanoate
CID 62466963
methyl 3-[[3-[[2-(4-aminophenyl)acetyl]amino]phenyl]methylsulfanyl]propanoate
CID 119775577
methyl 3-[3-(5-amino-2-methylanilino)-3-oxopropyl]sulfanylpropanoate
CID 43617765
methyl 2-[(4-amino-2-bromophenyl)methylsulfanyl]acetate
CID 60791696
2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]benzoic acid
CID 43423006
methyl 3-(4-aminophenyl)sulfanylpropanoate
CID 14790237
ethyl 3-(5-amino-2-hydroxyphenyl)propanoate
CID 3847295
methyl 3-[[2-(hydrazinecarbonyl)furan-3-yl]methylsulfanyl]propanoate
CID 55213505
methyl 3-[2-(3-aminophenoxy)ethylsulfanyl]propanoate
CID 43617683
methyl 3-[(4-methylphenyl)methylsulfanyl]propanoate
CID 17380371

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-amino-2-hydroxyphenyl)methylsulfanyl]propanoate?
The IUPAC name of methyl 3-[(5-amino-2-hydroxyphenyl)methylsulfanyl]propanoate (CID 43617731) is methyl 3-[(5-amino-2-hydroxyphenyl)methylsulfanyl]propanoate.
What is the SMILES notation for methyl 3-[(5-amino-2-hydroxyphenyl)methylsulfanyl]propanoate?
The canonical SMILES for methyl 3-[(5-amino-2-hydroxyphenyl)methylsulfanyl]propanoate is COC(=O)CCSCc1cc(N)ccc1O.
What is the InChIKey of methyl 3-[(5-amino-2-hydroxyphenyl)methylsulfanyl]propanoate?
The InChIKey is XFVMPBDOBZKEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-15-11(14)4-5-16-7-8-6-9(12)2-3-10(8)13/h2-3,6,13H,4-5,7,12H2,1H3.
What are the key properties of methyl 3-[(5-amino-2-hydroxyphenyl)methylsulfanyl]propanoate?
methyl 3-[(5-amino-2-hydroxyphenyl)methylsulfanyl]propanoate has a molecular weight of 241.31 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-amino-2-hydroxyphenyl)methylsulfanyl]propanoate is sourced from PubChem (CID 43617731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).