dibutyl-(3,3-dimethyl-2-oxobutyl)sulfanium;dibutyl(2-oxobutyl)sulfanium;3,3-dimethyl-1-(1,4-oxathian-4-ium-4-yl)butan-2-one;3,3-dimethyl-1-(thian-1-ium-1-yl)butan-2-one;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;1-(1,4-oxathian-4-ium-4-yl)butan-2-one;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone;1-phenyl-2-(thian-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;1-(thian-1-ium-1-yl)butan-2-one;1-(thiolan-1-ium-1-yl)butan-2-one

C119H207O14S11+11 — CID 157160663

IUPACdibutyl-(3,3-dimethyl-2-oxobutyl)sulfanium;dibutyl(2-oxobutyl)sulfanium;3,3-dimethyl-1-(1,4-oxathian-4-ium-4-yl)butan-2-one;3,3-dimethyl-1-(thian-1-ium-1-yl)butan-2-one;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;1-(1,4-oxathian-4-ium-4-yl)butan-2-one;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone;1-phenyl-2-(thian-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;1-(thian-1-ium-1-yl)butan-2-one;1-(thiolan-1-ium-1-yl)butan-2-one
SMILESCC(C)(C)C(=O)C[S+]1CCCC1.CC(C)(C)C(=O)C[S+]1CCCCC1.CC(C)(C)C(=O)C[S+]1CCOCC1.CCC(=O)C[S+]1CCCC1.CCC(=O)C[S+]1CCCCC1.CCC(=O)C[S+]1CCOCC1.CCCC[S+](CCCC)CC(=O)C(C)(C)C.CCCC[S+](CCCC)CC(=O)CC.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCCC1)c1ccccc1.O=C(C[S+]1CCOCC1)c1ccccc1
InChIInChI=1S/C14H29OS.C13H17OS.C12H15O2S.C12H15OS.C12H25OS.C11H21OS.C10H19O2S.C10H19OS.C9H17OS.C8H15O2S.C8H15OS/c1-6-8-10-16(11-9-7-2)12-13(15)14(3,4)5;14-13(12-7-3-1-4-8-12)11-15-9-5-2-6-10-15;13-12(11-4-2-1-3-5-11)10-15-8-6-14-7-9-15;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;1-4-7-9-14(10-8-5-2)11-12(13)6-3;1-11(2,3)10(12)9-13-7-5-4-6-8-13;1-10(2,3)9(11)8-13-6-4-12-5-7-13;1-10(2,3)9(11)8-12-6-4-5-7-12;1-2-9(10)8-11-6-4-3-5-7-11;1-2-8(9)7-11-5-3-10-4-6-11;1-2-8(9)7-10-5-3-4-6-10/h6-12H2,1-5H3;1,3-4,7-8H,2,5-6,9-11H2;1-5H,6-10H2;1-3,6-7H,4-5,8-10H2;4-11H2,1-3H3;4-9H2,1-3H3;4-8H2,1-3H3;4-8H2,1-3H3;2-8H2,1H3;2-7H2,1H3;2-7H2,1H3/q11*+1
InChIKeyAMIIDEBWMZCJES-UHFFFAOYSA-N
MW2214.69 g/mol
LogP22.90
Rot. Bonds41

About dibutyl-(3,3-dimethyl-2-oxobutyl)sulfanium;dibutyl(2-oxobutyl)sulfanium;3,3-dimethyl-1-(1,4-oxathian-4-ium-4-yl)butan-2-one;3,3-dimethyl-1-(thian-1-ium-1-yl)butan-2-one;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;1-(1,4-oxathian-4-ium-4-yl)butan-2-one;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone;1-phenyl-2-(thian-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;1-(thian-1-ium-1-yl)butan-2-one;1-(thiolan-1-ium-1-yl)butan-2-one

dibutyl-(3,3-dimethyl-2-oxobutyl)sulfanium;dibutyl(2-oxobutyl)sulfanium;3,3-dimethyl-1-(1,4-oxathian-4-ium-4-yl)butan-2-one;3,3-dimethyl-1-(thian-1-ium-1-yl)butan-2-one;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;1-(1,4-oxathian-4-ium-4-yl)butan-2-one;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone;1-phenyl-2-(thian-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;1-(thian-1-ium-1-yl)butan-2-one;1-(thiolan-1-ium-1-yl)butan-2-one (PubChem CID 157160663) has the molecular formula C119H207O14S11+11 and a molecular weight of 2214.69 g/mol. Its IUPAC name is dibutyl-(3,3-dimethyl-2-oxobutyl)sulfanium;dibutyl(2-oxobutyl)sulfanium;3,3-dimethyl-1-(1,4-oxathian-4-ium-4-yl)butan-2-one;3,3-dimethyl-1-(thian-1-ium-1-yl)butan-2-one;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;1-(1,4-oxathian-4-ium-4-yl)butan-2-one;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone;1-phenyl-2-(thian-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;1-(thian-1-ium-1-yl)butan-2-one;1-(thiolan-1-ium-1-yl)butan-2-one.

Molecular Properties

Compound Namedibutyl-(3,3-dimethyl-2-oxobutyl)sulfanium;dibutyl(2-oxobutyl)sulfanium;3,3-dimethyl-1-(1,4-oxathian-4-ium-4-yl)butan-2-one;3,3-dimethyl-1-(thian-1-ium-1-yl)butan-2-one;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;1-(1,4-oxathian-4-ium-4-yl)butan-2-one;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone;1-phenyl-2-(thian-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;1-(thian-1-ium-1-yl)butan-2-one;1-(thiolan-1-ium-1-yl)butan-2-one
PubChem CID157160663
Molecular FormulaC119H207O14S11+11
Molecular Weight2214.69 g/mol
Exact Mass2212.24
IUPAC Namedibutyl-(3,3-dimethyl-2-oxobutyl)sulfanium;dibutyl(2-oxobutyl)sulfanium;3,3-dimethyl-1-(1,4-oxathian-4-ium-4-yl)butan-2-one;3,3-dimethyl-1-(thian-1-ium-1-yl)butan-2-one;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;1-(1,4-oxathian-4-ium-4-yl)butan-2-one;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone;1-phenyl-2-(thian-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;1-(thian-1-ium-1-yl)butan-2-one;1-(thiolan-1-ium-1-yl)butan-2-one
SMILESCC(C)(C)C(=O)C[S+]1CCCC1.CC(C)(C)C(=O)C[S+]1CCCCC1.CC(C)(C)C(=O)C[S+]1CCOCC1.CCC(=O)C[S+]1CCCC1.CCC(=O)C[S+]1CCCCC1.CCC(=O)C[S+]1CCOCC1.CCCC[S+](CCCC)CC(=O)C(C)(C)C.CCCC[S+](CCCC)CC(=O)CC.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCCC1)c1ccccc1.O=C(C[S+]1CCOCC1)c1ccccc1
InChIInChI=1S/C14H29OS.C13H17OS.C12H15O2S.C12H15OS.C12H25OS.C11H21OS.C10H19O2S.C10H19OS.C9H17OS.C8H15O2S.C8H15OS/c1-6-8-10-16(11-9-7-2)12-13(15)14(3,4)5;14-13(12-7-3-1-4-8-12)11-15-9-5-2-6-10-15;13-12(11-4-2-1-3-5-11)10-15-8-6-14-7-9-15;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;1-4-7-9-14(10-8-5-2)11-12(13)6-3;1-11(2,3)10(12)9-13-7-5-4-6-8-13;1-10(2,3)9(11)8-13-6-4-12-5-7-13;1-10(2,3)9(11)8-12-6-4-5-7-12;1-2-9(10)8-11-6-4-3-5-7-11;1-2-8(9)7-11-5-3-10-4-6-11;1-2-8(9)7-10-5-3-4-6-10/h6-12H2,1-5H3;1,3-4,7-8H,2,5-6,9-11H2;1-5H,6-10H2;1-3,6-7H,4-5,8-10H2;4-11H2,1-3H3;4-9H2,1-3H3;4-8H2,1-3H3;4-8H2,1-3H3;2-8H2,1H3;2-7H2,1H3;2-7H2,1H3/q11*+1
InChIKeyAMIIDEBWMZCJES-UHFFFAOYSA-N
XLogP22.90
TPSA215.46 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds41
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002214.69
LogP ≤ 522.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze dibutyl-(3,3-dimethyl-2-oxobutyl)sulfanium;dibutyl(2-oxobutyl)sulfanium;3,3-dimethyl-1-(1,4-oxathian-4-ium-4-yl)butan-2-one;3,3-dimethyl-1-(thian-1-ium-1-yl)butan-2-one;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;1-(1,4-oxathian-4-ium-4-yl)butan-2-one;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone;1-phenyl-2-(thian-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;1-(thian-1-ium-1-yl)butan-2-one;1-(thiolan-1-ium-1-yl)butan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of dibutyl-(3,3-dimethyl-2-oxobutyl)sulfanium;dibutyl(2-oxobutyl)sulfanium;3,3-dimethyl-1-(1,4-oxathian-4-ium-4-yl)butan-2-one;3,3-dimethyl-1-(thian-1-ium-1-yl)butan-2-one;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;1-(1,4-oxathian-4-ium-4-yl)butan-2-one;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone;1-phenyl-2-(thian-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;1-(thian-1-ium-1-yl)butan-2-one;1-(thiolan-1-ium-1-yl)butan-2-one?
The IUPAC name of dibutyl-(3,3-dimethyl-2-oxobutyl)sulfanium;dibutyl(2-oxobutyl)sulfanium;3,3-dimethyl-1-(1,4-oxathian-4-ium-4-yl)butan-2-one;3,3-dimethyl-1-(thian-1-ium-1-yl)butan-2-one;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;1-(1,4-oxathian-4-ium-4-yl)butan-2-one;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone;1-phenyl-2-(thian-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;1-(thian-1-ium-1-yl)butan-2-one;1-(thiolan-1-ium-1-yl)butan-2-one (CID 157160663) is dibutyl-(3,3-dimethyl-2-oxobutyl)sulfanium;dibutyl(2-oxobutyl)sulfanium;3,3-dimethyl-1-(1,4-oxathian-4-ium-4-yl)butan-2-one;3,3-dimethyl-1-(thian-1-ium-1-yl)butan-2-one;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;1-(1,4-oxathian-4-ium-4-yl)butan-2-one;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone;1-phenyl-2-(thian-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;1-(thian-1-ium-1-yl)butan-2-one;1-(thiolan-1-ium-1-yl)butan-2-one.
What is the SMILES notation for dibutyl-(3,3-dimethyl-2-oxobutyl)sulfanium;dibutyl(2-oxobutyl)sulfanium;3,3-dimethyl-1-(1,4-oxathian-4-ium-4-yl)butan-2-one;3,3-dimethyl-1-(thian-1-ium-1-yl)butan-2-one;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;1-(1,4-oxathian-4-ium-4-yl)butan-2-one;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone;1-phenyl-2-(thian-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;1-(thian-1-ium-1-yl)butan-2-one;1-(thiolan-1-ium-1-yl)butan-2-one?
The canonical SMILES for dibutyl-(3,3-dimethyl-2-oxobutyl)sulfanium;dibutyl(2-oxobutyl)sulfanium;3,3-dimethyl-1-(1,4-oxathian-4-ium-4-yl)butan-2-one;3,3-dimethyl-1-(thian-1-ium-1-yl)butan-2-one;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;1-(1,4-oxathian-4-ium-4-yl)butan-2-one;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone;1-phenyl-2-(thian-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;1-(thian-1-ium-1-yl)butan-2-one;1-(thiolan-1-ium-1-yl)butan-2-one is CC(C)(C)C(=O)C[S+]1CCCC1.CC(C)(C)C(=O)C[S+]1CCCCC1.CC(C)(C)C(=O)C[S+]1CCOCC1.CCC(=O)C[S+]1CCCC1.CCC(=O)C[S+]1CCCCC1.CCC(=O)C[S+]1CCOCC1.CCCC[S+](CCCC)CC(=O)C(C)(C)C.CCCC[S+](CCCC)CC(=O)CC.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCCC1)c1ccccc1.O=C(C[S+]1CCOCC1)c1ccccc1.
What is the InChIKey of dibutyl-(3,3-dimethyl-2-oxobutyl)sulfanium;dibutyl(2-oxobutyl)sulfanium;3,3-dimethyl-1-(1,4-oxathian-4-ium-4-yl)butan-2-one;3,3-dimethyl-1-(thian-1-ium-1-yl)butan-2-one;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;1-(1,4-oxathian-4-ium-4-yl)butan-2-one;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone;1-phenyl-2-(thian-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;1-(thian-1-ium-1-yl)butan-2-one;1-(thiolan-1-ium-1-yl)butan-2-one?
The InChIKey is AMIIDEBWMZCJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29OS.C13H17OS.C12H15O2S.C12H15OS.C12H25OS.C11H21OS.C10H19O2S.C10H19OS.C9H17OS.C8H15O2S.C8H15OS/c1-6-8-10-16(11-9-7-2)12-13(15)14(3,4)5;14-13(12-7-3-1-4-8-12)11-15-9-5-2-6-10-15;13-12(11-4-2-1-3-5-11)10-15-8-6-14-7-9-15;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;1-4-7-9-14(10-8-5-2)11-12(13)6-3;1-11(2,3)10(12)9-13-7-5-4-6-8-13;1-10(2,3)9(11)8-13-6-4-12-5-7-13;1-10(2,3)9(11)8-12-6-4-5-7-12;1-2-9(10)8-11-6-4-3-5-7-11;1-2-8(9)7-11-5-3-10-4-6-11;1-2-8(9)7-10-5-3-4-6-10/h6-12H2,1-5H3;1,3-4,7-8H,2,5-6,9-11H2;1-5H,6-10H2;1-3,6-7H,4-5,8-10H2;4-11H2,1-3H3;4-9H2,1-3H3;4-8H2,1-3H3;4-8H2,1-3H3;2-8H2,1H3;2-7H2,1H3;2-7H2,1H3/q11*+1.
What are the key properties of dibutyl-(3,3-dimethyl-2-oxobutyl)sulfanium;dibutyl(2-oxobutyl)sulfanium;3,3-dimethyl-1-(1,4-oxathian-4-ium-4-yl)butan-2-one;3,3-dimethyl-1-(thian-1-ium-1-yl)butan-2-one;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;1-(1,4-oxathian-4-ium-4-yl)butan-2-one;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone;1-phenyl-2-(thian-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;1-(thian-1-ium-1-yl)butan-2-one;1-(thiolan-1-ium-1-yl)butan-2-one?
dibutyl-(3,3-dimethyl-2-oxobutyl)sulfanium;dibutyl(2-oxobutyl)sulfanium;3,3-dimethyl-1-(1,4-oxathian-4-ium-4-yl)butan-2-one;3,3-dimethyl-1-(thian-1-ium-1-yl)butan-2-one;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;1-(1,4-oxathian-4-ium-4-yl)butan-2-one;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone;1-phenyl-2-(thian-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;1-(thian-1-ium-1-yl)butan-2-one;1-(thiolan-1-ium-1-yl)butan-2-one has a molecular weight of 2214.69 g/mol, XLogP of 22.90, 41 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-(3,3-dimethyl-2-oxobutyl)sulfanium;dibutyl(2-oxobutyl)sulfanium;3,3-dimethyl-1-(1,4-oxathian-4-ium-4-yl)butan-2-one;3,3-dimethyl-1-(thian-1-ium-1-yl)butan-2-one;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;1-(1,4-oxathian-4-ium-4-yl)butan-2-one;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone;1-phenyl-2-(thian-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;1-(thian-1-ium-1-yl)butan-2-one;1-(thiolan-1-ium-1-yl)butan-2-one is sourced from PubChem (CID 157160663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).