methyl 3-amino-4-(4-hydroxybutan-2-ylsulfanyl)benzoate

C12H17NO3S — CID 66136835

IUPACmethyl 3-amino-4-(4-hydroxybutan-2-ylsulfanyl)benzoate
SMILESCOC(=O)c1ccc(SC(C)CCO)c(N)c1
InChIInChI=1S/C12H17NO3S/c1-8(5-6-14)17-11-4-3-9(7-10(11)13)12(15)16-2/h3-4,7-8,14H,5-6,13H2,1-2H3
InChIKeyBHGDMTMWUOJMBX-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.92
Rot. Bonds5

About methyl 3-amino-4-(4-hydroxybutan-2-ylsulfanyl)benzoate

methyl 3-amino-4-(4-hydroxybutan-2-ylsulfanyl)benzoate (PubChem CID 66136835) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is methyl 3-amino-4-(4-hydroxybutan-2-ylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(4-hydroxybutan-2-ylsulfanyl)benzoate
PubChem CID66136835
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Namemethyl 3-amino-4-(4-hydroxybutan-2-ylsulfanyl)benzoate
SMILESCOC(=O)c1ccc(SC(C)CCO)c(N)c1
InChIInChI=1S/C12H17NO3S/c1-8(5-6-14)17-11-4-3-9(7-10(11)13)12(15)16-2/h3-4,7-8,14H,5-6,13H2,1-2H3
InChIKeyBHGDMTMWUOJMBX-UHFFFAOYSA-N
XLogP1.92
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-ethyl-4-(4-hydroxybutan-2-ylsulfanyl)benzamide
CID 83000510
3-amino-4-(4-hydroxybutan-2-ylsulfanyl)-N,N-dimethylbenzamide
CID 82989699
3-(2-amino-4-methoxycarbonylphenyl)sulfanylpropanoic acid
CID 145147902
methyl 3-amino-4-pentylsulfanylbenzoate
CID 107752910
methyl 3-amino-4-benzylsulfanylbenzoate
CID 61312286
methyl 3-amino-4-[(4-chlorophenyl)methylsulfanyl]benzoate
CID 114790821
methyl 3-amino-4-(4-chloro-2-methylbutan-2-yl)sulfanylbenzoate
CID 67242880
methyl 3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoate
CID 171881934
methyl 3-amino-4-(2,4-difluorophenyl)sulfanylbenzoate
CID 61307929
3-amino-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878745
methanamine;methyl 3-amino-4-methylbenzoate
CID 164531340
ethane;methyl 3-amino-4-methylbenzoate
CID 142981906

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(4-hydroxybutan-2-ylsulfanyl)benzoate?
The IUPAC name of methyl 3-amino-4-(4-hydroxybutan-2-ylsulfanyl)benzoate (CID 66136835) is methyl 3-amino-4-(4-hydroxybutan-2-ylsulfanyl)benzoate.
What is the SMILES notation for methyl 3-amino-4-(4-hydroxybutan-2-ylsulfanyl)benzoate?
The canonical SMILES for methyl 3-amino-4-(4-hydroxybutan-2-ylsulfanyl)benzoate is COC(=O)c1ccc(SC(C)CCO)c(N)c1.
What is the InChIKey of methyl 3-amino-4-(4-hydroxybutan-2-ylsulfanyl)benzoate?
The InChIKey is BHGDMTMWUOJMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-8(5-6-14)17-11-4-3-9(7-10(11)13)12(15)16-2/h3-4,7-8,14H,5-6,13H2,1-2H3.
What are the key properties of methyl 3-amino-4-(4-hydroxybutan-2-ylsulfanyl)benzoate?
methyl 3-amino-4-(4-hydroxybutan-2-ylsulfanyl)benzoate has a molecular weight of 255.34 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(4-hydroxybutan-2-ylsulfanyl)benzoate is sourced from PubChem (CID 66136835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).