1-[2-(hydroxymethyl)morpholin-4-yl]-4-phenylsulfanylbutan-1-one

C15H21NO3S — CID 81208853

IUPAC1-[2-(hydroxymethyl)morpholin-4-yl]-4-phenylsulfanylbutan-1-one
SMILESO=C(CCCSc1ccccc1)N1CCOC(CO)C1
InChIInChI=1S/C15H21NO3S/c17-12-13-11-16(8-9-19-13)15(18)7-4-10-20-14-5-2-1-3-6-14/h1-3,5-6,13,17H,4,7-12H2
InChIKeyVINJMKWQDUFAOB-UHFFFAOYSA-N
MW295.40 g/mol
LogP1.78
Rot. Bonds6

About 1-[2-(hydroxymethyl)morpholin-4-yl]-4-phenylsulfanylbutan-1-one

1-[2-(hydroxymethyl)morpholin-4-yl]-4-phenylsulfanylbutan-1-one (PubChem CID 81208853) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)morpholin-4-yl]-4-phenylsulfanylbutan-1-one.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)morpholin-4-yl]-4-phenylsulfanylbutan-1-one
PubChem CID81208853
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name1-[2-(hydroxymethyl)morpholin-4-yl]-4-phenylsulfanylbutan-1-one
SMILESO=C(CCCSc1ccccc1)N1CCOC(CO)C1
InChIInChI=1S/C15H21NO3S/c17-12-13-11-16(8-9-19-13)15(18)7-4-10-20-14-5-2-1-3-6-14/h1-3,5-6,13,17H,4,7-12H2
InChIKeyVINJMKWQDUFAOB-UHFFFAOYSA-N
XLogP1.78
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(hydroxymethyl)morpholin-4-yl]-4-phenylsulfanylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3S)-3-hydroxypyrrolidin-1-yl]-4-phenylsulfanylbutan-1-one
CID 79029544
1-[2-(hydroxymethyl)morpholin-4-yl]-2-(4-methylphenyl)sulfanylethanone
CID 81209125
1-[2-(chloromethyl)morpholin-4-yl]-4-phenylbutan-1-one
CID 81210940
5-amino-1-[2-(hydroxymethyl)morpholin-4-yl]pentan-1-one
CID 81202936
6-amino-1-[2-(hydroxymethyl)morpholin-4-yl]hexan-1-one
CID 81204003
7-amino-1-[2-(hydroxymethyl)morpholin-4-yl]heptan-1-one
CID 81203461
N-[2-[2-(hydroxymethyl)morpholin-4-yl]-2-oxoethyl]benzamide
CID 81209103
(2R)-2-amino-1-[2-(hydroxymethyl)morpholin-4-yl]-2-phenylethanone
CID 81203556
2-amino-1-[2-(hydroxymethyl)morpholin-4-yl]-2-phenylethanone
CID 81203547
1-[2-(hydroxymethyl)morpholin-4-yl]-2-naphthalen-2-ylethanone
CID 81196890
2-(hydroxymethyl)-N,N-diphenylmorpholine-4-carboxamide
CID 75476548
phenyl 2-(hydroxymethyl)morpholine-4-carboxylate
CID 81218922

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)morpholin-4-yl]-4-phenylsulfanylbutan-1-one?
The IUPAC name of 1-[2-(hydroxymethyl)morpholin-4-yl]-4-phenylsulfanylbutan-1-one (CID 81208853) is 1-[2-(hydroxymethyl)morpholin-4-yl]-4-phenylsulfanylbutan-1-one.
What is the SMILES notation for 1-[2-(hydroxymethyl)morpholin-4-yl]-4-phenylsulfanylbutan-1-one?
The canonical SMILES for 1-[2-(hydroxymethyl)morpholin-4-yl]-4-phenylsulfanylbutan-1-one is O=C(CCCSc1ccccc1)N1CCOC(CO)C1.
What is the InChIKey of 1-[2-(hydroxymethyl)morpholin-4-yl]-4-phenylsulfanylbutan-1-one?
The InChIKey is VINJMKWQDUFAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c17-12-13-11-16(8-9-19-13)15(18)7-4-10-20-14-5-2-1-3-6-14/h1-3,5-6,13,17H,4,7-12H2.
What are the key properties of 1-[2-(hydroxymethyl)morpholin-4-yl]-4-phenylsulfanylbutan-1-one?
1-[2-(hydroxymethyl)morpholin-4-yl]-4-phenylsulfanylbutan-1-one has a molecular weight of 295.40 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)morpholin-4-yl]-4-phenylsulfanylbutan-1-one is sourced from PubChem (CID 81208853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).