4-morpholin-4-yl-4-sulfanylidenebutan-2-one

C8H13NO2S — CID 126484570

IUPAC4-morpholin-4-yl-4-sulfanylidenebutan-2-one
SMILESCC(=O)CC(=S)N1CCOCC1
InChIInChI=1S/C8H13NO2S/c1-7(10)6-8(12)9-2-4-11-5-3-9/h2-6H2,1H3
InChIKeyFMFVMTHIWRYNPE-UHFFFAOYSA-N
MW187.26 g/mol
LogP0.63
Rot. Bonds2

About 4-morpholin-4-yl-4-sulfanylidenebutan-2-one

4-morpholin-4-yl-4-sulfanylidenebutan-2-one (PubChem CID 126484570) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is 4-morpholin-4-yl-4-sulfanylidenebutan-2-one.

Molecular Properties

Compound Name4-morpholin-4-yl-4-sulfanylidenebutan-2-one
PubChem CID126484570
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name4-morpholin-4-yl-4-sulfanylidenebutan-2-one
SMILESCC(=O)CC(=S)N1CCOCC1
InChIInChI=1S/C8H13NO2S/c1-7(10)6-8(12)9-2-4-11-5-3-9/h2-6H2,1H3
InChIKeyFMFVMTHIWRYNPE-UHFFFAOYSA-N
XLogP0.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-morpholin-4-yl-3-sulfanylidenepropanoate
CID 131855286
1-(1,3-oxazolidin-3-yl)butane-1,3-dione
CID 127006878
1-(1,4,7-trioxa-10-azacyclododec-10-yl)ethanone
CID 949153
1-(1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracos-22-yl)ethanone
CID 20707611
1-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)ethanone
CID 10335257
ethane;1-morpholin-4-ylethanethione
CID 142226083
ethyl 4-morpholin-4-yl-4-sulfanylidenebutanoate
CID 102474197
N-acetylmorpholine-4-carboxamide
CID 102407930
(E)-N-(morpholine-4-carbothioyl)but-2-enamide
CID 13494821
methyl morpholine-4-carboxylate
CID 12575354
2-(3-methyloxiran-2-yl)-1-morpholin-4-ylethanethione
CID 126499193
1-morpholin-4-yldodecane-1-thione
CID 10379215

Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-yl-4-sulfanylidenebutan-2-one?
The IUPAC name of 4-morpholin-4-yl-4-sulfanylidenebutan-2-one (CID 126484570) is 4-morpholin-4-yl-4-sulfanylidenebutan-2-one.
What is the SMILES notation for 4-morpholin-4-yl-4-sulfanylidenebutan-2-one?
The canonical SMILES for 4-morpholin-4-yl-4-sulfanylidenebutan-2-one is CC(=O)CC(=S)N1CCOCC1.
What is the InChIKey of 4-morpholin-4-yl-4-sulfanylidenebutan-2-one?
The InChIKey is FMFVMTHIWRYNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-7(10)6-8(12)9-2-4-11-5-3-9/h2-6H2,1H3.
What are the key properties of 4-morpholin-4-yl-4-sulfanylidenebutan-2-one?
4-morpholin-4-yl-4-sulfanylidenebutan-2-one has a molecular weight of 187.26 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-yl-4-sulfanylidenebutan-2-one is sourced from PubChem (CID 126484570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).