methyl 2-morpholin-4-yl-5-sulfanylbenzoate

C12H15NO3S — CID 71105835

IUPACmethyl 2-morpholin-4-yl-5-sulfanylbenzoate
SMILESCOC(=O)c1cc(S)ccc1N1CCOCC1
InChIInChI=1S/C12H15NO3S/c1-15-12(14)10-8-9(17)2-3-11(10)13-4-6-16-7-5-13/h2-3,8,17H,4-7H2,1H3
InChIKeyZXXMVYGOUQYVSW-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.60
Rot. Bonds2

About methyl 2-morpholin-4-yl-5-sulfanylbenzoate

methyl 2-morpholin-4-yl-5-sulfanylbenzoate (PubChem CID 71105835) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is methyl 2-morpholin-4-yl-5-sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-morpholin-4-yl-5-sulfanylbenzoate
PubChem CID71105835
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Namemethyl 2-morpholin-4-yl-5-sulfanylbenzoate
SMILESCOC(=O)c1cc(S)ccc1N1CCOCC1
InChIInChI=1S/C12H15NO3S/c1-15-12(14)10-8-9(17)2-3-11(10)13-4-6-16-7-5-13/h2-3,8,17H,4-7H2,1H3
InChIKeyZXXMVYGOUQYVSW-UHFFFAOYSA-N
XLogP1.60
TPSA38.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-isocyano-2-morpholin-4-ylbenzoate
CID 140820727
methyl 5-(morpholin-4-ylmethyl)-2-pyrrolidin-1-ylbenzoate
CID 118695822
methyl 5-(benzylamino)-2-morpholin-4-ylbenzoate
CID 2032115
methyl 2-morpholin-4-yl-5-[(2-phenylacetyl)amino]benzoate
CID 7328433
methyl 3-methyl-4-morpholin-4-ylbenzoate
CID 67528858
methyl 2-morpholin-4-yl-5-[(2,4,6-trimethylphenyl)methylamino]benzoate
CID 162656590
methyl 5-[(4-fluorophenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 2997066
methyl 5-[(2,6-dichlorobenzoyl)amino]-2-morpholin-4-ylbenzoate
CID 2809863
methyl 2-chloro-3-morpholin-4-ylbenzoate
CID 166766817
methyl 2-methoxy-3-morpholin-4-ylbenzoate
CID 162506076
methyl 4-cyano-2-morpholin-4-ylbenzoate
CID 171037112
methyl 2-morpholin-4-yl-5-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate
CID 7329194

Frequently Asked Questions

What is the IUPAC name of methyl 2-morpholin-4-yl-5-sulfanylbenzoate?
The IUPAC name of methyl 2-morpholin-4-yl-5-sulfanylbenzoate (CID 71105835) is methyl 2-morpholin-4-yl-5-sulfanylbenzoate.
What is the SMILES notation for methyl 2-morpholin-4-yl-5-sulfanylbenzoate?
The canonical SMILES for methyl 2-morpholin-4-yl-5-sulfanylbenzoate is COC(=O)c1cc(S)ccc1N1CCOCC1.
What is the InChIKey of methyl 2-morpholin-4-yl-5-sulfanylbenzoate?
The InChIKey is ZXXMVYGOUQYVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-15-12(14)10-8-9(17)2-3-11(10)13-4-6-16-7-5-13/h2-3,8,17H,4-7H2,1H3.
What are the key properties of methyl 2-morpholin-4-yl-5-sulfanylbenzoate?
methyl 2-morpholin-4-yl-5-sulfanylbenzoate has a molecular weight of 253.32 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-morpholin-4-yl-5-sulfanylbenzoate is sourced from PubChem (CID 71105835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).