S-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl] methanethioate

C15H19NO3S — CID 87506630

IUPACS-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl] methanethioate
SMILESCC(C)(C(=O)c1ccc(SC=O)cc1)N1CCOCC1
InChIInChI=1S/C15H19NO3S/c1-15(2,16-7-9-19-10-8-16)14(18)12-3-5-13(6-4-12)20-11-17/h3-6,11H,7-10H2,1-2H3
InChIKeyOUPVJJBKGOQIHT-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.26
Rot. Bonds5

About S-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl] methanethioate

S-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl] methanethioate (PubChem CID 87506630) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is S-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl] methanethioate.

Molecular Properties

Compound NameS-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl] methanethioate
PubChem CID87506630
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC NameS-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl] methanethioate
SMILESCC(C)(C(=O)c1ccc(SC=O)cc1)N1CCOCC1
InChIInChI=1S/C15H19NO3S/c1-15(2,16-7-9-19-10-8-16)14(18)12-3-5-13(6-4-12)20-11-17/h3-6,11H,7-10H2,1-2H3
InChIKeyOUPVJJBKGOQIHT-UHFFFAOYSA-N
XLogP2.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-morpholin-4-yl-1-(4-phenylsulfanylphenyl)propan-1-one
CID 19879538
lithium;1-(4-ethylsulfanylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one;hydroxide
CID 165164955
1-(4-butylsulfanylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one
CID 19879444
2-methyl-3-(4-methylsulfanylphenyl)-2-morpholin-4-yl-3-oxopropanal
CID 18671064
2-methyl-2-morpholin-4-yl-1-[4-(1-phenylethenylsulfanyl)phenyl]propan-1-one
CID 18755073
2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylbutanedioic acid
CID 144999377
1-[4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-2-methyl-2-morpholin-4-ylpropan-1-one
CID 129155311
1-(4-benzylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one
CID 139636623
2-methyl-2-morpholin-4-yl-1-[4-(3-trimethoxysilylpropylsulfanyl)phenyl]propan-1-one
CID 58085412
2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl 2-methylprop-2-enoate
CID 23325645
2-methyl-1-[8-(2-methyl-2-morpholin-4-ylpropanoyl)thianthren-2-yl]-2-morpholin-4-ylpropan-1-one
CID 23325710
1-(4-butoxyphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one
CID 19866996

Frequently Asked Questions

What is the IUPAC name of S-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl] methanethioate?
The IUPAC name of S-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl] methanethioate (CID 87506630) is S-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl] methanethioate.
What is the SMILES notation for S-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl] methanethioate?
The canonical SMILES for S-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl] methanethioate is CC(C)(C(=O)c1ccc(SC=O)cc1)N1CCOCC1.
What is the InChIKey of S-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl] methanethioate?
The InChIKey is OUPVJJBKGOQIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-15(2,16-7-9-19-10-8-16)14(18)12-3-5-13(6-4-12)20-11-17/h3-6,11H,7-10H2,1-2H3.
What are the key properties of S-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl] methanethioate?
S-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl] methanethioate has a molecular weight of 293.39 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl] methanethioate is sourced from PubChem (CID 87506630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).