methyl 2-amino-5-(3-hydroxypropylsulfanyl)benzoate

C11H15NO3S — CID 66128946

IUPACmethyl 2-amino-5-(3-hydroxypropylsulfanyl)benzoate
SMILESCOC(=O)c1cc(SCCCO)ccc1N
InChIInChI=1S/C11H15NO3S/c1-15-11(14)9-7-8(3-4-10(9)12)16-6-2-5-13/h3-4,7,13H,2,5-6,12H2,1H3
InChIKeyYXCDUWKUCWBELV-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.53
Rot. Bonds5

About methyl 2-amino-5-(3-hydroxypropylsulfanyl)benzoate

methyl 2-amino-5-(3-hydroxypropylsulfanyl)benzoate (PubChem CID 66128946) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is methyl 2-amino-5-(3-hydroxypropylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(3-hydroxypropylsulfanyl)benzoate
PubChem CID66128946
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Namemethyl 2-amino-5-(3-hydroxypropylsulfanyl)benzoate
SMILESCOC(=O)c1cc(SCCCO)ccc1N
InChIInChI=1S/C11H15NO3S/c1-15-11(14)9-7-8(3-4-10(9)12)16-6-2-5-13/h3-4,7,13H,2,5-6,12H2,1H3
InChIKeyYXCDUWKUCWBELV-UHFFFAOYSA-N
XLogP1.53
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 ≤ 51.53
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'}

Analyze methyl 2-amino-5-(3-hydroxypropylsulfanyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-amino-5-methylsulfanylbenzoate
CID 12719204
1-[2-amino-4-(3-hydroxypropylsulfanyl)phenyl]ethanone
CID 104529484
methyl 5-amino-2-(3-hydroxypropylsulfanyl)benzoate
CID 66129162
3-(4-amino-3-ethoxyphenyl)sulfanylpropan-1-ol
CID 66114932
methyl 5-amino-6-(3-hydroxypropylsulfanyl)pyridine-2-carboxylate
CID 114409757
methyl 2-amino-5-bromobenzoate;hydrobromide
CID 162716594
methyl 2-amino-5-methoxybenzoate
CID 13052275
CID 144556963
CID 144556963
2-(4-amino-3-methoxyphenyl)sulfanylethanol
CID 63676763
azane;methyl 2-amino-5-iodobenzoate
CID 122622802
3-(4-aminophenyl)sulfanylpropan-1-ol
CID 43299111
methyl 2-amino-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate
CID 61346510

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(3-hydroxypropylsulfanyl)benzoate?
The IUPAC name of methyl 2-amino-5-(3-hydroxypropylsulfanyl)benzoate (CID 66128946) is methyl 2-amino-5-(3-hydroxypropylsulfanyl)benzoate.
What is the SMILES notation for methyl 2-amino-5-(3-hydroxypropylsulfanyl)benzoate?
The canonical SMILES for methyl 2-amino-5-(3-hydroxypropylsulfanyl)benzoate is COC(=O)c1cc(SCCCO)ccc1N.
What is the InChIKey of methyl 2-amino-5-(3-hydroxypropylsulfanyl)benzoate?
The InChIKey is YXCDUWKUCWBELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-15-11(14)9-7-8(3-4-10(9)12)16-6-2-5-13/h3-4,7,13H,2,5-6,12H2,1H3.
What are the key properties of methyl 2-amino-5-(3-hydroxypropylsulfanyl)benzoate?
methyl 2-amino-5-(3-hydroxypropylsulfanyl)benzoate has a molecular weight of 241.31 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(3-hydroxypropylsulfanyl)benzoate is sourced from PubChem (CID 66128946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).