methylsulfanylmethyl 2-morpholin-4-ylbenzoate

C13H17NO3S — CID 174939418

IUPACmethylsulfanylmethyl 2-morpholin-4-ylbenzoate
SMILESCSCOC(=O)c1ccccc1N1CCOCC1
InChIInChI=1S/C13H17NO3S/c1-18-10-17-13(15)11-4-2-3-5-12(11)14-6-8-16-9-7-14/h2-5H,6-10H2,1H3
InChIKeyVOLZPHSDLZXAIB-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.00
Rot. Bonds4

About methylsulfanylmethyl 2-morpholin-4-ylbenzoate

methylsulfanylmethyl 2-morpholin-4-ylbenzoate (PubChem CID 174939418) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is methylsulfanylmethyl 2-morpholin-4-ylbenzoate.

Molecular Properties

Compound Namemethylsulfanylmethyl 2-morpholin-4-ylbenzoate
PubChem CID174939418
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Namemethylsulfanylmethyl 2-morpholin-4-ylbenzoate
SMILESCSCOC(=O)c1ccccc1N1CCOCC1
InChIInChI=1S/C13H17NO3S/c1-18-10-17-13(15)11-4-2-3-5-12(11)14-6-8-16-9-7-14/h2-5H,6-10H2,1H3
InChIKeyVOLZPHSDLZXAIB-UHFFFAOYSA-N
XLogP2.00
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-morpholin-4-ylbenzohydrazide
CID 7148386
(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl 2-morpholin-4-ylbenzoate
CID 49107647
N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-morpholin-4-ylbenzamide
CID 131942666
2-(2-morpholin-4-ylphenyl)-2-oxoacetic acid
CID 117341791
methyl 2-methoxy-3-morpholin-4-ylbenzoate
CID 162506076
benzyl 2-pyrrolidin-1-ylbenzoate
CID 168514928
methyl 2-[2-[(2-morpholin-4-ylphenyl)methylamino]-2-oxoethyl]benzoate
CID 75440397
N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-morpholin-4-ylbenzamide
CID 131925589
methyl 5-(benzylamino)-2-morpholin-4-ylbenzoate
CID 2032115
methyl 2-chloro-3-morpholin-4-ylbenzoate
CID 166766817
[2-(2-morpholin-4-ylanilino)-2-oxoethyl] 2-fluorobenzoate
CID 4626672
ethyl 5-[(2-methoxybenzoyl)amino]-2-morpholin-4-ylbenzoate;hydrochloride
CID 163326534

Frequently Asked Questions

What is the IUPAC name of methylsulfanylmethyl 2-morpholin-4-ylbenzoate?
The IUPAC name of methylsulfanylmethyl 2-morpholin-4-ylbenzoate (CID 174939418) is methylsulfanylmethyl 2-morpholin-4-ylbenzoate.
What is the SMILES notation for methylsulfanylmethyl 2-morpholin-4-ylbenzoate?
The canonical SMILES for methylsulfanylmethyl 2-morpholin-4-ylbenzoate is CSCOC(=O)c1ccccc1N1CCOCC1.
What is the InChIKey of methylsulfanylmethyl 2-morpholin-4-ylbenzoate?
The InChIKey is VOLZPHSDLZXAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-18-10-17-13(15)11-4-2-3-5-12(11)14-6-8-16-9-7-14/h2-5H,6-10H2,1H3.
What are the key properties of methylsulfanylmethyl 2-morpholin-4-ylbenzoate?
methylsulfanylmethyl 2-morpholin-4-ylbenzoate has a molecular weight of 267.35 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfanylmethyl 2-morpholin-4-ylbenzoate is sourced from PubChem (CID 174939418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).