1-(4-butylsulfanylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one

C18H27NO2S — CID 19879444

IUPAC1-(4-butylsulfanylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one
SMILESCCCCSc1ccc(C(=O)C(C)(C)N2CCOCC2)cc1
InChIInChI=1S/C18H27NO2S/c1-4-5-14-22-16-8-6-15(7-9-16)17(20)18(2,3)19-10-12-21-13-11-19/h6-9H,4-5,10-14H2,1-3H3
InChIKeyPWVWDQXAABDRCD-UHFFFAOYSA-N
MW321.49 g/mol
LogP3.87
Rot. Bonds7

About 1-(4-butylsulfanylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one

1-(4-butylsulfanylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one (PubChem CID 19879444) has the molecular formula C18H27NO2S and a molecular weight of 321.49 g/mol. Its IUPAC name is 1-(4-butylsulfanylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name1-(4-butylsulfanylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one
PubChem CID19879444
Molecular FormulaC18H27NO2S
Molecular Weight321.49 g/mol
Exact Mass321.18
IUPAC Name1-(4-butylsulfanylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one
SMILESCCCCSc1ccc(C(=O)C(C)(C)N2CCOCC2)cc1
InChIInChI=1S/C18H27NO2S/c1-4-5-14-22-16-8-6-15(7-9-16)17(20)18(2,3)19-10-12-21-13-11-19/h6-9H,4-5,10-14H2,1-3H3
InChIKeyPWVWDQXAABDRCD-UHFFFAOYSA-N
XLogP3.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-morpholin-4-yl-1-[4-(3-trimethoxysilylpropylsulfanyl)phenyl]propan-1-one
CID 58085412
2-[3-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylpropylsulfanylmethyl]prop-2-enoic acid
CID 18755071
1-(4-butoxyphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one
CID 19866996
lithium;1-(4-ethylsulfanylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one;hydroxide
CID 165164955
2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl 2-methylprop-2-enoate
CID 23325645
3-[methyl-[2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl]amino]propane-1-sulfonic acid
CID 118136936
S-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl] methanethioate
CID 87506630
2-methyl-2-morpholin-4-yl-1-(4-phenylsulfanylphenyl)propan-1-one
CID 19879538
1-[4-[4-[2-(4-butylphenyl)ethynyl]phenyl]phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one
CID 22929010
2-methyl-2-morpholin-4-yl-N-(4-propylsulfanylphenyl)propanamide
CID 131937279
1-[4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-2-methyl-2-morpholin-4-ylpropan-1-one
CID 129155311
2-methyl-1-[6-(2-methyl-2-morpholin-4-ylpropanoyl)-9-octylcarbazol-3-yl]-2-morpholin-4-ylpropan-1-one
CID 4175151

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylsulfanylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one?
The IUPAC name of 1-(4-butylsulfanylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one (CID 19879444) is 1-(4-butylsulfanylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 1-(4-butylsulfanylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one?
The canonical SMILES for 1-(4-butylsulfanylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one is CCCCSc1ccc(C(=O)C(C)(C)N2CCOCC2)cc1.
What is the InChIKey of 1-(4-butylsulfanylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one?
The InChIKey is PWVWDQXAABDRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2S/c1-4-5-14-22-16-8-6-15(7-9-16)17(20)18(2,3)19-10-12-21-13-11-19/h6-9H,4-5,10-14H2,1-3H3.
What are the key properties of 1-(4-butylsulfanylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one?
1-(4-butylsulfanylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one has a molecular weight of 321.49 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylsulfanylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 19879444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).