2,2-bis(methylsulfanyl)ethenyl-oxido-[(2S)-3-oxobutan-2-yl]iminoazanium

C8H14N2O2S2 — CID 177459584

IUPAC2,2-bis(methylsulfanyl)ethenyl-oxido-[(2S)-3-oxobutan-2-yl]iminoazanium
SMILESCSC(=C/[N+]([O-])=N/[C@@H](C)C(C)=O)SC
InChIInChI=1S/C8H14N2O2S2/c1-6(7(2)11)9-10(12)5-8(13-3)14-4/h5-6H,1-4H3/b10-9-/t6-/m0/s1
InChIKeyGZLSNWYZDKNHQD-LLKXKLLRSA-N
MW234.35 g/mol
LogP2.45
Rot. Bonds5

About 2,2-bis(methylsulfanyl)ethenyl-oxido-[(2S)-3-oxobutan-2-yl]iminoazanium

2,2-bis(methylsulfanyl)ethenyl-oxido-[(2S)-3-oxobutan-2-yl]iminoazanium (PubChem CID 177459584) has the molecular formula C8H14N2O2S2 and a molecular weight of 234.35 g/mol. Its IUPAC name is 2,2-bis(methylsulfanyl)ethenyl-oxido-[(2S)-3-oxobutan-2-yl]iminoazanium.

Molecular Properties

Compound Name2,2-bis(methylsulfanyl)ethenyl-oxido-[(2S)-3-oxobutan-2-yl]iminoazanium
PubChem CID177459584
Molecular FormulaC8H14N2O2S2
Molecular Weight234.35 g/mol
Exact Mass234.05
IUPAC Name2,2-bis(methylsulfanyl)ethenyl-oxido-[(2S)-3-oxobutan-2-yl]iminoazanium
SMILESCSC(=C/[N+]([O-])=N/[C@@H](C)C(C)=O)SC
InChIInChI=1S/C8H14N2O2S2/c1-6(7(2)11)9-10(12)5-8(13-3)14-4/h5-6H,1-4H3/b10-9-/t6-/m0/s1
InChIKeyGZLSNWYZDKNHQD-LLKXKLLRSA-N
XLogP2.45
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

oxido-(3-oxobutan-2-ylimino)-[(E)-2-phenylprop-1-enyl]azanium
CID 19782430
oxido-[(2S)-3-oxobutan-2-yl]imino-[(E)-2-phenylethenyl]azanium
CID 10242496
1,1-bis(methylsulfanyl)-2-nitroethene;methane;tricyclo[2.1.0.01,3]pentane
CID 159481124
S-methyl 2-acetyl-3-methylbutanethioate
CID 130028880
2-methyl-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine
CID 4516477
(3R)-4,4-dimethyl-3-(propan-2-ylamino)pentan-2-one
CID 158863781
S-methyl N-(3-methylpentan-2-ylidene)carbamothioate
CID 123144313
[(2S)-1-methoxy-1-oxopropan-2-yl]imino-[(Z)-12-methyltridec-1-enyl]-oxidoazanium
CID 156580990
3-methyl-4-methylsulfanylbutan-2-one
CID 11789248
(2S)-2-hydroxy-3-oxobutanoic acid
CID 45085131
(Z)-[(1S)-1-carboxy-2-methylpropyl]-hydroxyimino-oxidoazanium
CID 136633627
N-(1-amino-1-oxopropan-2-yl)ethanimine oxide
CID 134986215

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(methylsulfanyl)ethenyl-oxido-[(2S)-3-oxobutan-2-yl]iminoazanium?
The IUPAC name of 2,2-bis(methylsulfanyl)ethenyl-oxido-[(2S)-3-oxobutan-2-yl]iminoazanium (CID 177459584) is 2,2-bis(methylsulfanyl)ethenyl-oxido-[(2S)-3-oxobutan-2-yl]iminoazanium.
What is the SMILES notation for 2,2-bis(methylsulfanyl)ethenyl-oxido-[(2S)-3-oxobutan-2-yl]iminoazanium?
The canonical SMILES for 2,2-bis(methylsulfanyl)ethenyl-oxido-[(2S)-3-oxobutan-2-yl]iminoazanium is CSC(=C/[N+]([O-])=N/[C@@H](C)C(C)=O)SC.
What is the InChIKey of 2,2-bis(methylsulfanyl)ethenyl-oxido-[(2S)-3-oxobutan-2-yl]iminoazanium?
The InChIKey is GZLSNWYZDKNHQD-LLKXKLLRSA-N. The full InChI is InChI=1S/C8H14N2O2S2/c1-6(7(2)11)9-10(12)5-8(13-3)14-4/h5-6H,1-4H3/b10-9-/t6-/m0/s1.
What are the key properties of 2,2-bis(methylsulfanyl)ethenyl-oxido-[(2S)-3-oxobutan-2-yl]iminoazanium?
2,2-bis(methylsulfanyl)ethenyl-oxido-[(2S)-3-oxobutan-2-yl]iminoazanium has a molecular weight of 234.35 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(methylsulfanyl)ethenyl-oxido-[(2S)-3-oxobutan-2-yl]iminoazanium is sourced from PubChem (CID 177459584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).