methyl 4-amino-2-sulfanylbenzoate;morpholine

C12H18N2O3S — CID 143452259

IUPACmethyl 4-amino-2-sulfanylbenzoate;morpholine
SMILESC1COCCN1.COC(=O)c1ccc(N)cc1S
InChIInChI=1S/C8H9NO2S.C4H9NO/c1-11-8(10)6-3-2-5(9)4-7(6)12;1-3-6-4-2-5-1/h2-4,12H,9H2,1H3;5H,1-4H2
InChIKeyIWKYWAMNCWPFPL-UHFFFAOYSA-N
MW270.35 g/mol
LogP0.95
Rot. Bonds1

About methyl 4-amino-2-sulfanylbenzoate;morpholine

methyl 4-amino-2-sulfanylbenzoate;morpholine (PubChem CID 143452259) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is methyl 4-amino-2-sulfanylbenzoate;morpholine.

Molecular Properties

Compound Namemethyl 4-amino-2-sulfanylbenzoate;morpholine
PubChem CID143452259
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Namemethyl 4-amino-2-sulfanylbenzoate;morpholine
SMILESC1COCCN1.COC(=O)c1ccc(N)cc1S
InChIInChI=1S/C8H9NO2S.C4H9NO/c1-11-8(10)6-3-2-5(9)4-7(6)12;1-3-6-4-2-5-1/h2-4,12H,9H2,1H3;5H,1-4H2
InChIKeyIWKYWAMNCWPFPL-UHFFFAOYSA-N
XLogP0.95
TPSA73.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-amino-2-sulfanylbenzoate
CID 91874278
methyl 4-amino-2-morpholin-4-ylsulfonylbenzoate
CID 102930731
(5-amino-2-morpholin-4-ylphenyl)methyl formate;methyl 5-amino-2-fluorobenzoate;morpholine
CID 167564461
methyl 5-amino-2-(oxan-4-ylamino)benzoate
CID 61305371
methyl 4-amino-2-(2-methoxy-2-oxoethyl)benzoate
CID 12616213
methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate
CID 11109368
methyl 5-amino-2-chlorobenzoate
CID 5200412
methyl 4-amino-2-(1,4-oxazepan-4-ylsulfonyl)benzoate
CID 102931216
methyl 2,2-dimethyl-1,3-benzodioxole-4-carboxylate;morpholine
CID 70536999
methyl 5-amino-2-(methoxymethoxy)benzoate
CID 106955744
methyl 4-amino-2-(3-methoxy-3-oxopropyl)benzoate
CID 134648398
methyl 4-amino-2-(4-fluorophenyl)benzoate
CID 18476027

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-sulfanylbenzoate;morpholine?
The IUPAC name of methyl 4-amino-2-sulfanylbenzoate;morpholine (CID 143452259) is methyl 4-amino-2-sulfanylbenzoate;morpholine.
What is the SMILES notation for methyl 4-amino-2-sulfanylbenzoate;morpholine?
The canonical SMILES for methyl 4-amino-2-sulfanylbenzoate;morpholine is C1COCCN1.COC(=O)c1ccc(N)cc1S.
What is the InChIKey of methyl 4-amino-2-sulfanylbenzoate;morpholine?
The InChIKey is IWKYWAMNCWPFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S.C4H9NO/c1-11-8(10)6-3-2-5(9)4-7(6)12;1-3-6-4-2-5-1/h2-4,12H,9H2,1H3;5H,1-4H2.
What are the key properties of methyl 4-amino-2-sulfanylbenzoate;morpholine?
methyl 4-amino-2-sulfanylbenzoate;morpholine has a molecular weight of 270.35 g/mol, XLogP of 0.95, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-sulfanylbenzoate;morpholine is sourced from PubChem (CID 143452259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).