methyl 4-(3-hydroxy-2,3-dimethylbutan-2-yl)oxysulfanyl-2-morpholin-4-ylbenzoate

C18H27NO5S — CID 170014065

IUPACmethyl 4-(3-hydroxy-2,3-dimethylbutan-2-yl)oxysulfanyl-2-morpholin-4-ylbenzoate
SMILESCOC(=O)c1ccc(SOC(C)(C)C(C)(C)O)cc1N1CCOCC1
InChIInChI=1S/C18H27NO5S/c1-17(2,21)18(3,4)24-25-13-6-7-14(16(20)22-5)15(12-13)19-8-10-23-11-9-19/h6-7,12,21H,8-11H2,1-5H3
InChIKeyXKGFOFGSPVCENY-UHFFFAOYSA-N
MW369.48 g/mol
LogP2.88
Rot. Bonds6

About methyl 4-(3-hydroxy-2,3-dimethylbutan-2-yl)oxysulfanyl-2-morpholin-4-ylbenzoate

methyl 4-(3-hydroxy-2,3-dimethylbutan-2-yl)oxysulfanyl-2-morpholin-4-ylbenzoate (PubChem CID 170014065) has the molecular formula C18H27NO5S and a molecular weight of 369.48 g/mol. Its IUPAC name is methyl 4-(3-hydroxy-2,3-dimethylbutan-2-yl)oxysulfanyl-2-morpholin-4-ylbenzoate.

Molecular Properties

Compound Namemethyl 4-(3-hydroxy-2,3-dimethylbutan-2-yl)oxysulfanyl-2-morpholin-4-ylbenzoate
PubChem CID170014065
Molecular FormulaC18H27NO5S
Molecular Weight369.48 g/mol
Exact Mass369.16
IUPAC Namemethyl 4-(3-hydroxy-2,3-dimethylbutan-2-yl)oxysulfanyl-2-morpholin-4-ylbenzoate
SMILESCOC(=O)c1ccc(SOC(C)(C)C(C)(C)O)cc1N1CCOCC1
InChIInChI=1S/C18H27NO5S/c1-17(2,21)18(3,4)24-25-13-6-7-14(16(20)22-5)15(12-13)19-8-10-23-11-9-19/h6-7,12,21H,8-11H2,1-5H3
InChIKeyXKGFOFGSPVCENY-UHFFFAOYSA-N
XLogP2.88
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-(3-hydroxy-2,3-dimethylbutan-2-yl)oxysulfanyl-2-morpholin-4-ylbenzoate with MolForge

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Related Compounds

CID 174088160
CID 174088160
methyl 4-cyano-2-morpholin-4-ylbenzoate
CID 171037112
methyl 2-morpholin-4-yl-5-sulfanylbenzoate
CID 71105835
methyl 5-isocyano-2-morpholin-4-ylbenzoate
CID 140820727
methyl 5-(benzylamino)-2-morpholin-4-ylbenzoate
CID 2032115
methyl 3-methyl-4-morpholin-4-ylbenzoate
CID 67528858
methyl 2-methyl-4-morpholin-4-ylbenzoate
CID 90024135
methyl 5-[(4-fluorophenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 2997066
methyl 2-morpholin-4-yl-5-[(2,4,6-trimethylphenyl)methylamino]benzoate
CID 162656590
methyl 3-methyl-4-morpholin-4-yl-2-nitrobenzoate
CID 151575136
methyl 2-methoxy-3-morpholin-4-ylbenzoate
CID 162506076
methyl 2-chloro-3-morpholin-4-ylbenzoate
CID 166766817

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-hydroxy-2,3-dimethylbutan-2-yl)oxysulfanyl-2-morpholin-4-ylbenzoate?
The IUPAC name of methyl 4-(3-hydroxy-2,3-dimethylbutan-2-yl)oxysulfanyl-2-morpholin-4-ylbenzoate (CID 170014065) is methyl 4-(3-hydroxy-2,3-dimethylbutan-2-yl)oxysulfanyl-2-morpholin-4-ylbenzoate.
What is the SMILES notation for methyl 4-(3-hydroxy-2,3-dimethylbutan-2-yl)oxysulfanyl-2-morpholin-4-ylbenzoate?
The canonical SMILES for methyl 4-(3-hydroxy-2,3-dimethylbutan-2-yl)oxysulfanyl-2-morpholin-4-ylbenzoate is COC(=O)c1ccc(SOC(C)(C)C(C)(C)O)cc1N1CCOCC1.
What is the InChIKey of methyl 4-(3-hydroxy-2,3-dimethylbutan-2-yl)oxysulfanyl-2-morpholin-4-ylbenzoate?
The InChIKey is XKGFOFGSPVCENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO5S/c1-17(2,21)18(3,4)24-25-13-6-7-14(16(20)22-5)15(12-13)19-8-10-23-11-9-19/h6-7,12,21H,8-11H2,1-5H3.
What are the key properties of methyl 4-(3-hydroxy-2,3-dimethylbutan-2-yl)oxysulfanyl-2-morpholin-4-ylbenzoate?
methyl 4-(3-hydroxy-2,3-dimethylbutan-2-yl)oxysulfanyl-2-morpholin-4-ylbenzoate has a molecular weight of 369.48 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-hydroxy-2,3-dimethylbutan-2-yl)oxysulfanyl-2-morpholin-4-ylbenzoate is sourced from PubChem (CID 170014065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).