2-hydroxysulfanyl-4-(2-methylimidazol-1-yl)-1-morpholin-4-ylbutan-1-one

C12H19N3O3S — CID 91508131

IUPAC2-hydroxysulfanyl-4-(2-methylimidazol-1-yl)-1-morpholin-4-ylbutan-1-one
SMILESCc1nccn1CCC(SO)C(=O)N1CCOCC1
InChIInChI=1S/C12H19N3O3S/c1-10-13-3-5-14(10)4-2-11(19-17)12(16)15-6-8-18-9-7-15/h3,5,11,17H,2,4,6-9H2,1H3
InChIKeyWEWXDSJIWZWCCE-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.02
Rot. Bonds5

About 2-hydroxysulfanyl-4-(2-methylimidazol-1-yl)-1-morpholin-4-ylbutan-1-one

2-hydroxysulfanyl-4-(2-methylimidazol-1-yl)-1-morpholin-4-ylbutan-1-one (PubChem CID 91508131) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-hydroxysulfanyl-4-(2-methylimidazol-1-yl)-1-morpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name2-hydroxysulfanyl-4-(2-methylimidazol-1-yl)-1-morpholin-4-ylbutan-1-one
PubChem CID91508131
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name2-hydroxysulfanyl-4-(2-methylimidazol-1-yl)-1-morpholin-4-ylbutan-1-one
SMILESCc1nccn1CCC(SO)C(=O)N1CCOCC1
InChIInChI=1S/C12H19N3O3S/c1-10-13-3-5-14(10)4-2-11(19-17)12(16)15-6-8-18-9-7-15/h3,5,11,17H,2,4,6-9H2,1H3
InChIKeyWEWXDSJIWZWCCE-UHFFFAOYSA-N
XLogP1.02
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxysulfanyl-2-(2-methylimidazol-1-yl)-1-morpholin-4-ylethanone
CID 57211832
2-(2-methylimidazol-1-yl)-1-morpholin-4-ylpropan-1-one
CID 63811149
1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone
CID 90533655
1-(2-methylimidazol-1-yl)-3-morpholin-4-ylpropan-2-ol
CID 109411165
2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]-1-pyrrolidin-1-ylpropan-1-one
CID 91829700
(2R)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]-1-pyrrolidin-1-ylpropan-1-one
CID 124728057
methyl 2-amino-4-(2-methylimidazol-1-yl)butanoate
CID 63039745
3-methyl-2-[2-(2-methylimidazol-1-yl)ethylsulfanyl]butanoic acid
CID 105354085
4-(2-methylimidazol-1-yl)-N-[4-[(2-morpholin-4-ylacetyl)amino]phenyl]butanamide
CID 51126229
4-(2-methylimidazol-1-yl)butan-2-one
CID 43121484
(2S)-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-(2-propan-2-ylimidazol-1-yl)propan-1-one
CID 97277363
2-(ethylamino)-4-(2-methylimidazol-1-yl)butanoic acid
CID 63038987

Frequently Asked Questions

What is the IUPAC name of 2-hydroxysulfanyl-4-(2-methylimidazol-1-yl)-1-morpholin-4-ylbutan-1-one?
The IUPAC name of 2-hydroxysulfanyl-4-(2-methylimidazol-1-yl)-1-morpholin-4-ylbutan-1-one (CID 91508131) is 2-hydroxysulfanyl-4-(2-methylimidazol-1-yl)-1-morpholin-4-ylbutan-1-one.
What is the SMILES notation for 2-hydroxysulfanyl-4-(2-methylimidazol-1-yl)-1-morpholin-4-ylbutan-1-one?
The canonical SMILES for 2-hydroxysulfanyl-4-(2-methylimidazol-1-yl)-1-morpholin-4-ylbutan-1-one is Cc1nccn1CCC(SO)C(=O)N1CCOCC1.
What is the InChIKey of 2-hydroxysulfanyl-4-(2-methylimidazol-1-yl)-1-morpholin-4-ylbutan-1-one?
The InChIKey is WEWXDSJIWZWCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-10-13-3-5-14(10)4-2-11(19-17)12(16)15-6-8-18-9-7-15/h3,5,11,17H,2,4,6-9H2,1H3.
What are the key properties of 2-hydroxysulfanyl-4-(2-methylimidazol-1-yl)-1-morpholin-4-ylbutan-1-one?
2-hydroxysulfanyl-4-(2-methylimidazol-1-yl)-1-morpholin-4-ylbutan-1-one has a molecular weight of 285.37 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxysulfanyl-4-(2-methylimidazol-1-yl)-1-morpholin-4-ylbutan-1-one is sourced from PubChem (CID 91508131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).