3-methylsulfanylpropyl 3-amino-2-methoxybenzoate

C12H17NO3S — CID 113474101

IUPAC3-methylsulfanylpropyl 3-amino-2-methoxybenzoate
SMILESCOc1c(N)cccc1C(=O)OCCCSC
InChIInChI=1S/C12H17NO3S/c1-15-11-9(5-3-6-10(11)13)12(14)16-7-4-8-17-2/h3,5-6H,4,7-8,13H2,1-2H3
InChIKeyDOFBUGARQUTWES-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.19
Rot. Bonds6

About 3-methylsulfanylpropyl 3-amino-2-methoxybenzoate

3-methylsulfanylpropyl 3-amino-2-methoxybenzoate (PubChem CID 113474101) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 3-methylsulfanylpropyl 3-amino-2-methoxybenzoate.

Molecular Properties

Compound Name3-methylsulfanylpropyl 3-amino-2-methoxybenzoate
PubChem CID113474101
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name3-methylsulfanylpropyl 3-amino-2-methoxybenzoate
SMILESCOc1c(N)cccc1C(=O)OCCCSC
InChIInChI=1S/C12H17NO3S/c1-15-11-9(5-3-6-10(11)13)12(14)16-7-4-8-17-2/h3,5-6H,4,7-8,13H2,1-2H3
InChIKeyDOFBUGARQUTWES-UHFFFAOYSA-N
XLogP2.19
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfonylethyl 3-amino-2-methoxybenzoate
CID 113386647
3-methylsulfanylpropyl 2-amino-5-methoxybenzoate
CID 113344029
benzyl 3-amino-2-methoxybenzoate;hydrochloride
CID 67245943
3-amino-2-methoxybenzoic acid
CID 19849158
3-amino-2-methoxybenzoic acid;hydrochloride
CID 163206997
3-methoxypropyl 2-aminobenzoate
CID 61278385
2-methoxyethyl 3-amino-2-methylbenzoate
CID 19804739
3-amino-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-methoxybenzamide
CID 106242351
(4-fluoro-2-methylphenyl)methyl 3-amino-2-methoxybenzoate
CID 114348602
methylsulfanylmethyl 2-aminobenzoate
CID 67665029
2-(diethylamino)ethyl 3-amino-2-butoxybenzoate
CID 19247
dodecyl 2-aminobenzoate
CID 5095316

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanylpropyl 3-amino-2-methoxybenzoate?
The IUPAC name of 3-methylsulfanylpropyl 3-amino-2-methoxybenzoate (CID 113474101) is 3-methylsulfanylpropyl 3-amino-2-methoxybenzoate.
What is the SMILES notation for 3-methylsulfanylpropyl 3-amino-2-methoxybenzoate?
The canonical SMILES for 3-methylsulfanylpropyl 3-amino-2-methoxybenzoate is COc1c(N)cccc1C(=O)OCCCSC.
What is the InChIKey of 3-methylsulfanylpropyl 3-amino-2-methoxybenzoate?
The InChIKey is DOFBUGARQUTWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-15-11-9(5-3-6-10(11)13)12(14)16-7-4-8-17-2/h3,5-6H,4,7-8,13H2,1-2H3.
What are the key properties of 3-methylsulfanylpropyl 3-amino-2-methoxybenzoate?
3-methylsulfanylpropyl 3-amino-2-methoxybenzoate has a molecular weight of 255.34 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylpropyl 3-amino-2-methoxybenzoate is sourced from PubChem (CID 113474101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).