chloro methanesulfinate;isocyanato methanesulfinate;methyl carbonochloridate;methylimino(oxo)methane

C7H12Cl2N2O8S2 — CID 91435639

IUPACchloro methanesulfinate;isocyanato methanesulfinate;methyl carbonochloridate;methylimino(oxo)methane
SMILESCN=C=O.COC(=O)Cl.CS(=O)OCl.CS(=O)ON=C=O
InChIInChI=1S/C2H3ClO2.C2H3NO3S.C2H3NO.CH3ClO2S/c1-5-2(3)4;1-7(5)6-3-2-4;1-3-2-4;1-5(3)4-2/h1H3;1H3;1H3;1H3
InChIKeyFSFIKWSGWSVCIF-UHFFFAOYSA-N
MW387.22 g/mol
LogP0.94
Rot. Bonds3

About chloro methanesulfinate;isocyanato methanesulfinate;methyl carbonochloridate;methylimino(oxo)methane

chloro methanesulfinate;isocyanato methanesulfinate;methyl carbonochloridate;methylimino(oxo)methane (PubChem CID 91435639) has the molecular formula C7H12Cl2N2O8S2 and a molecular weight of 387.22 g/mol. Its IUPAC name is chloro methanesulfinate;isocyanato methanesulfinate;methyl carbonochloridate;methylimino(oxo)methane.

Molecular Properties

Compound Namechloro methanesulfinate;isocyanato methanesulfinate;methyl carbonochloridate;methylimino(oxo)methane
PubChem CID91435639
Molecular FormulaC7H12Cl2N2O8S2
Molecular Weight387.22 g/mol
Exact Mass385.94
IUPAC Namechloro methanesulfinate;isocyanato methanesulfinate;methyl carbonochloridate;methylimino(oxo)methane
SMILESCN=C=O.COC(=O)Cl.CS(=O)OCl.CS(=O)ON=C=O
InChIInChI=1S/C2H3ClO2.C2H3NO3S.C2H3NO.CH3ClO2S/c1-5-2(3)4;1-7(5)6-3-2-4;1-3-2-4;1-5(3)4-2/h1H3;1H3;1H3;1H3
InChIKeyFSFIKWSGWSVCIF-UHFFFAOYSA-N
XLogP0.94
TPSA137.76 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.22
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 162155810
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CID 161055798
methylimino(oxo)methane;N-methylmethanamine
CID 172719912
iodoform;methylimino(oxo)methane
CID 123231601
ethane;methyl methanesulfinate
CID 90810539
methylcarbamoyloxymethyl N-methylcarbamate;methylimino(oxo)methane
CID 162238586
methylimino(oxo)methane;2-methylpropan-2-ol
CID 91600333
dimethoxy(methyl)silane;methylimino(oxo)methane
CID 159174466
methylimino(oxo)methane;methyl methanesulfonate
CID 87841952
N-(diaminomethylidene)carbamoyl chloride;methyl acetate
CID 174612836
methyl carbonochloridate;bis(2,2,2-trifluoroacetic acid)
CID 172751542

Frequently Asked Questions

What is the IUPAC name of chloro methanesulfinate;isocyanato methanesulfinate;methyl carbonochloridate;methylimino(oxo)methane?
The IUPAC name of chloro methanesulfinate;isocyanato methanesulfinate;methyl carbonochloridate;methylimino(oxo)methane (CID 91435639) is chloro methanesulfinate;isocyanato methanesulfinate;methyl carbonochloridate;methylimino(oxo)methane.
What is the SMILES notation for chloro methanesulfinate;isocyanato methanesulfinate;methyl carbonochloridate;methylimino(oxo)methane?
The canonical SMILES for chloro methanesulfinate;isocyanato methanesulfinate;methyl carbonochloridate;methylimino(oxo)methane is CN=C=O.COC(=O)Cl.CS(=O)OCl.CS(=O)ON=C=O.
What is the InChIKey of chloro methanesulfinate;isocyanato methanesulfinate;methyl carbonochloridate;methylimino(oxo)methane?
The InChIKey is FSFIKWSGWSVCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3ClO2.C2H3NO3S.C2H3NO.CH3ClO2S/c1-5-2(3)4;1-7(5)6-3-2-4;1-3-2-4;1-5(3)4-2/h1H3;1H3;1H3;1H3.
What are the key properties of chloro methanesulfinate;isocyanato methanesulfinate;methyl carbonochloridate;methylimino(oxo)methane?
chloro methanesulfinate;isocyanato methanesulfinate;methyl carbonochloridate;methylimino(oxo)methane has a molecular weight of 387.22 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for chloro methanesulfinate;isocyanato methanesulfinate;methyl carbonochloridate;methylimino(oxo)methane is sourced from PubChem (CID 91435639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).