methyl 3-amino-4-(3-methoxy-3-oxopropyl)sulfanylbenzoate

C12H15NO4S — CID 6624832

IUPACmethyl 3-amino-4-(3-methoxy-3-oxopropyl)sulfanylbenzoate
SMILESCOC(=O)CCSc1ccc(C(=O)OC)cc1N
InChIInChI=1S/C12H15NO4S/c1-16-11(14)5-6-18-10-4-3-8(7-9(10)13)12(15)17-2/h3-4,7H,5-6,13H2,1-2H3
InChIKeySNSXPZDAQDESTO-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.71
Rot. Bonds5

About methyl 3-amino-4-(3-methoxy-3-oxopropyl)sulfanylbenzoate

methyl 3-amino-4-(3-methoxy-3-oxopropyl)sulfanylbenzoate (PubChem CID 6624832) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is methyl 3-amino-4-(3-methoxy-3-oxopropyl)sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(3-methoxy-3-oxopropyl)sulfanylbenzoate
PubChem CID6624832
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Namemethyl 3-amino-4-(3-methoxy-3-oxopropyl)sulfanylbenzoate
SMILESCOC(=O)CCSc1ccc(C(=O)OC)cc1N
InChIInChI=1S/C12H15NO4S/c1-16-11(14)5-6-18-10-4-3-8(7-9(10)13)12(15)17-2/h3-4,7H,5-6,13H2,1-2H3
InChIKeySNSXPZDAQDESTO-UHFFFAOYSA-N
XLogP1.71
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(3-methoxy-3-oxopropyl)sulfanylbenzoate?
The IUPAC name of methyl 3-amino-4-(3-methoxy-3-oxopropyl)sulfanylbenzoate (CID 6624832) is methyl 3-amino-4-(3-methoxy-3-oxopropyl)sulfanylbenzoate.
What is the SMILES notation for methyl 3-amino-4-(3-methoxy-3-oxopropyl)sulfanylbenzoate?
The canonical SMILES for methyl 3-amino-4-(3-methoxy-3-oxopropyl)sulfanylbenzoate is COC(=O)CCSc1ccc(C(=O)OC)cc1N.
What is the InChIKey of methyl 3-amino-4-(3-methoxy-3-oxopropyl)sulfanylbenzoate?
The InChIKey is SNSXPZDAQDESTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-16-11(14)5-6-18-10-4-3-8(7-9(10)13)12(15)17-2/h3-4,7H,5-6,13H2,1-2H3.
What are the key properties of methyl 3-amino-4-(3-methoxy-3-oxopropyl)sulfanylbenzoate?
methyl 3-amino-4-(3-methoxy-3-oxopropyl)sulfanylbenzoate has a molecular weight of 269.32 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(3-methoxy-3-oxopropyl)sulfanylbenzoate is sourced from PubChem (CID 6624832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).