(methyldisulfanyl) 1-(methyltrisulfanyl)-N-phenacylmethanimidate

C11H13NO2S5 — CID 88722091

IUPAC(methyldisulfanyl) 1-(methyltrisulfanyl)-N-phenacylmethanimidate
SMILESCSSO/C(=N\CC(=O)c1ccccc1)SSSC
InChIInChI=1S/C11H13NO2S5/c1-15-18-14-11(17-19-16-2)12-8-10(13)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3/b12-11+
InChIKeyOLVVBSRZQTUTEK-VAWYXSNFSA-N
MW351.57 g/mol
LogP4.83
Rot. Bonds7

About (methyldisulfanyl) 1-(methyltrisulfanyl)-N-phenacylmethanimidate

(methyldisulfanyl) 1-(methyltrisulfanyl)-N-phenacylmethanimidate (PubChem CID 88722091) has the molecular formula C11H13NO2S5 and a molecular weight of 351.57 g/mol. Its IUPAC name is (methyldisulfanyl) 1-(methyltrisulfanyl)-N-phenacylmethanimidate.

Molecular Properties

Compound Name(methyldisulfanyl) 1-(methyltrisulfanyl)-N-phenacylmethanimidate
PubChem CID88722091
Molecular FormulaC11H13NO2S5
Molecular Weight351.57 g/mol
Exact Mass350.95
IUPAC Name(methyldisulfanyl) 1-(methyltrisulfanyl)-N-phenacylmethanimidate
SMILESCSSO/C(=N\CC(=O)c1ccccc1)SSSC
InChIInChI=1S/C11H13NO2S5/c1-15-18-14-11(17-19-16-2)12-8-10(13)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3/b12-11+
InChIKeyOLVVBSRZQTUTEK-VAWYXSNFSA-N
XLogP4.83
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.57
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-phenacyliminobutan-2-ylideneamino)-1-phenylethanone
CID 58611626
S-methylsulfanyl benzenecarbothioate
CID 15469185
2-phenacylimino-1-(4-phenylsulfanylphenyl)propan-1-one
CID 145488125
hydrazine;S-methylsulfanyl benzenecarbothioate
CID 174795675
1-oxido-N'-phenacylpyridin-1-ium-4-carboximidamide
CID 147727980
2-azido-1-phenylethanone;ethane
CID 90958641
1-phenyl(111C)propan-1-one
CID 11159350
CID 173152165
CID 173152165
(2R)-2-deuterio-1,2-diphenylethanone
CID 138962790
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
2-phenacyloxy-1-phenylethanone
CID 12781821

Frequently Asked Questions

What is the IUPAC name of (methyldisulfanyl) 1-(methyltrisulfanyl)-N-phenacylmethanimidate?
The IUPAC name of (methyldisulfanyl) 1-(methyltrisulfanyl)-N-phenacylmethanimidate (CID 88722091) is (methyldisulfanyl) 1-(methyltrisulfanyl)-N-phenacylmethanimidate.
What is the SMILES notation for (methyldisulfanyl) 1-(methyltrisulfanyl)-N-phenacylmethanimidate?
The canonical SMILES for (methyldisulfanyl) 1-(methyltrisulfanyl)-N-phenacylmethanimidate is CSSO/C(=N\CC(=O)c1ccccc1)SSSC.
What is the InChIKey of (methyldisulfanyl) 1-(methyltrisulfanyl)-N-phenacylmethanimidate?
The InChIKey is OLVVBSRZQTUTEK-VAWYXSNFSA-N. The full InChI is InChI=1S/C11H13NO2S5/c1-15-18-14-11(17-19-16-2)12-8-10(13)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3/b12-11+.
What are the key properties of (methyldisulfanyl) 1-(methyltrisulfanyl)-N-phenacylmethanimidate?
(methyldisulfanyl) 1-(methyltrisulfanyl)-N-phenacylmethanimidate has a molecular weight of 351.57 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (methyldisulfanyl) 1-(methyltrisulfanyl)-N-phenacylmethanimidate is sourced from PubChem (CID 88722091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).