butan-2-yl-oxido-[[8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]sulfanium

C13H22F3NO3S — CID 175955467

IUPACbutan-2-yl-oxido-[[8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]sulfanium
SMILESCCC(C)[S+]([O-])NC1(C(F)(F)F)CCC2(CC1)OCCO2
InChIInChI=1S/C13H22F3NO3S/c1-3-10(2)21(18)17-11(13(14,15)16)4-6-12(7-5-11)19-8-9-20-12/h10,17H,3-9H2,1-2H3
InChIKeyFJABIDIYHZSHCD-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.66
Rot. Bonds4

About butan-2-yl-oxido-[[8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]sulfanium

butan-2-yl-oxido-[[8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]sulfanium (PubChem CID 175955467) has the molecular formula C13H22F3NO3S and a molecular weight of 329.38 g/mol. Its IUPAC name is butan-2-yl-oxido-[[8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]sulfanium.

Molecular Properties

Compound Namebutan-2-yl-oxido-[[8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]sulfanium
PubChem CID175955467
Molecular FormulaC13H22F3NO3S
Molecular Weight329.38 g/mol
Exact Mass329.13
IUPAC Namebutan-2-yl-oxido-[[8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]sulfanium
SMILESCCC(C)[S+]([O-])NC1(C(F)(F)F)CCC2(CC1)OCCO2
InChIInChI=1S/C13H22F3NO3S/c1-3-10(2)21(18)17-11(13(14,15)16)4-6-12(7-5-11)19-8-9-20-12/h10,17H,3-9H2,1-2H3
InChIKeyFJABIDIYHZSHCD-UHFFFAOYSA-N
XLogP2.66
TPSA53.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butan-2-yl-oxido-[[8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]sulfanium with MolForge

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Related Compounds

8-fluoro-8-propan-2-yl-1,4-dioxaspiro[4.5]decane
CID 155319961
N-(2,6-dimethylheptan-4-yl)-1-(trifluoromethyl)cyclopropan-1-amine
CID 114158562
N-(1,4-dioxaspiro[4.5]decan-8-yl)-2,2-difluorobutanamide
CID 164651542
4,9-dioxaspiro[2.6]nonane
CID 68651979
N-butan-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]amino]propanamide
CID 106212364
2-(1,1-difluoro-2-methylpropyl)-2-(2-methylbutan-2-yl)-1,3-dioxolane
CID 71056986
N-(1-methoxypropan-2-yl)-1-(trifluoromethyl)cyclopropan-1-amine
CID 106210147
N-(2,2-dimethylbutyl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 103460691
N-butan-2-yl-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetamide
CID 51077599
1-butan-2-yl-1-(trifluoromethyl)cyclopropane
CID 146393264
3-methyl-N-[1-(trifluoromethyl)cyclopropyl]butanamide
CID 176873148
2,4-difluoro-4-(1,1,2,2-tetrafluorobutyl)-2-(trifluoromethyl)-1,3-dioxolane
CID 23534653

Frequently Asked Questions

What is the IUPAC name of butan-2-yl-oxido-[[8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]sulfanium?
The IUPAC name of butan-2-yl-oxido-[[8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]sulfanium (CID 175955467) is butan-2-yl-oxido-[[8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]sulfanium.
What is the SMILES notation for butan-2-yl-oxido-[[8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]sulfanium?
The canonical SMILES for butan-2-yl-oxido-[[8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]sulfanium is CCC(C)[S+]([O-])NC1(C(F)(F)F)CCC2(CC1)OCCO2.
What is the InChIKey of butan-2-yl-oxido-[[8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]sulfanium?
The InChIKey is FJABIDIYHZSHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO3S/c1-3-10(2)21(18)17-11(13(14,15)16)4-6-12(7-5-11)19-8-9-20-12/h10,17H,3-9H2,1-2H3.
What are the key properties of butan-2-yl-oxido-[[8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]sulfanium?
butan-2-yl-oxido-[[8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]sulfanium has a molecular weight of 329.38 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl-oxido-[[8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]sulfanium is sourced from PubChem (CID 175955467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).