methyl 3-[(3-imino-3-methoxypropyl)disulfanyl]-2,2-dimethylpropanimidate;dihydrochloride

C10H22Cl2N2O2S2 — CID 141201230

IUPACmethyl 3-[(3-imino-3-methoxypropyl)disulfanyl]-2,2-dimethylpropanimidate;dihydrochloride
SMILESCl.Cl.[H]/N=C(/CCSSCC(C)(C)/C(=N/[H])OC)OC
InChIInChI=1S/C10H20N2O2S2.2ClH/c1-10(2,9(12)14-4)7-16-15-6-5-8(11)13-3;;/h11-12H,5-7H2,1-4H3;2*1H/b11-8-,12-9-;;
InChIKeyADBCEPUNTOHGIY-SYFIXNPISA-N
MW337.34 g/mol
LogP3.88
Rot. Bonds7

About methyl 3-[(3-imino-3-methoxypropyl)disulfanyl]-2,2-dimethylpropanimidate;dihydrochloride

methyl 3-[(3-imino-3-methoxypropyl)disulfanyl]-2,2-dimethylpropanimidate;dihydrochloride (PubChem CID 141201230) has the molecular formula C10H22Cl2N2O2S2 and a molecular weight of 337.34 g/mol. Its IUPAC name is methyl 3-[(3-imino-3-methoxypropyl)disulfanyl]-2,2-dimethylpropanimidate;dihydrochloride.

Molecular Properties

Compound Namemethyl 3-[(3-imino-3-methoxypropyl)disulfanyl]-2,2-dimethylpropanimidate;dihydrochloride
PubChem CID141201230
Molecular FormulaC10H22Cl2N2O2S2
Molecular Weight337.34 g/mol
Exact Mass336.05
IUPAC Namemethyl 3-[(3-imino-3-methoxypropyl)disulfanyl]-2,2-dimethylpropanimidate;dihydrochloride
SMILESCl.Cl.[H]/N=C(/CCSSCC(C)(C)/C(=N/[H])OC)OC
InChIInChI=1S/C10H20N2O2S2.2ClH/c1-10(2,9(12)14-4)7-16-15-6-5-8(11)13-3;;/h11-12H,5-7H2,1-4H3;2*1H/b11-8-,12-9-;;
InChIKeyADBCEPUNTOHGIY-SYFIXNPISA-N
XLogP3.88
TPSA66.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2,2-dimethylhexanediimidate
CID 175029785
methyl 3-bromopropanimidate;hydrochloride
CID 141462308
methyl 3-(3-imino-3-methoxypropoxy)propanimidate
CID 23435000
methyl 8-imino-8-methoxyoctanoate;hydrochloride
CID 87545938
methyl 2-chloro-2-methylbutanimidate
CID 118057274
methyl 4-methylhexanimidate
CID 57248628
3-(propyldisulfanyl)propanoyl 4-imino-4-[3-(propyldisulfanyl)propanoyloxy]butanoate
CID 87637751
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate
CID 89216603
methyl 3-(4-ethylphenyl)propanimidate
CID 95436765
methyl 3-[(5-nitrofuran-2-yl)methylsulfanyl]propanimidate
CID 121316646
methyl 3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]propanimidate
CID 54572221
methyl 2-[2-(1,1-difluoro-2-imino-2-methoxyethoxy)-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethanimidate
CID 21326214

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-imino-3-methoxypropyl)disulfanyl]-2,2-dimethylpropanimidate;dihydrochloride?
The IUPAC name of methyl 3-[(3-imino-3-methoxypropyl)disulfanyl]-2,2-dimethylpropanimidate;dihydrochloride (CID 141201230) is methyl 3-[(3-imino-3-methoxypropyl)disulfanyl]-2,2-dimethylpropanimidate;dihydrochloride.
What is the SMILES notation for methyl 3-[(3-imino-3-methoxypropyl)disulfanyl]-2,2-dimethylpropanimidate;dihydrochloride?
The canonical SMILES for methyl 3-[(3-imino-3-methoxypropyl)disulfanyl]-2,2-dimethylpropanimidate;dihydrochloride is Cl.Cl.[H]/N=C(/CCSSCC(C)(C)/C(=N/[H])OC)OC.
What is the InChIKey of methyl 3-[(3-imino-3-methoxypropyl)disulfanyl]-2,2-dimethylpropanimidate;dihydrochloride?
The InChIKey is ADBCEPUNTOHGIY-SYFIXNPISA-N. The full InChI is InChI=1S/C10H20N2O2S2.2ClH/c1-10(2,9(12)14-4)7-16-15-6-5-8(11)13-3;;/h11-12H,5-7H2,1-4H3;2*1H/b11-8-,12-9-;;.
What are the key properties of methyl 3-[(3-imino-3-methoxypropyl)disulfanyl]-2,2-dimethylpropanimidate;dihydrochloride?
methyl 3-[(3-imino-3-methoxypropyl)disulfanyl]-2,2-dimethylpropanimidate;dihydrochloride has a molecular weight of 337.34 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-imino-3-methoxypropyl)disulfanyl]-2,2-dimethylpropanimidate;dihydrochloride is sourced from PubChem (CID 141201230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).