methanamine;methane;2-(methylamino)-2-oxoethanesulfonic acid;1,4,5-oxadithiepane-2,7-dione

C9H20N2O7S3 — CID 159616167

IUPACmethanamine;methane;2-(methylamino)-2-oxoethanesulfonic acid;1,4,5-oxadithiepane-2,7-dione
SMILESC.CN.CNC(=O)CS(=O)(=O)O.O=C1CSSCC(=O)O1
InChIInChI=1S/C4H4O3S2.C3H7NO4S.CH5N.CH4/c5-3-1-8-9-2-4(6)7-3;1-4-3(5)2-9(6,7)8;1-2;/h1-2H2;2H2,1H3,(H,4,5)(H,6,7,8);2H2,1H3;1H4
InChIKeyMNHTXDNMRGHGEH-UHFFFAOYSA-N
MW364.47 g/mol
LogP-0.72
Rot. Bonds2

About methanamine;methane;2-(methylamino)-2-oxoethanesulfonic acid;1,4,5-oxadithiepane-2,7-dione

methanamine;methane;2-(methylamino)-2-oxoethanesulfonic acid;1,4,5-oxadithiepane-2,7-dione (PubChem CID 159616167) has the molecular formula C9H20N2O7S3 and a molecular weight of 364.47 g/mol. Its IUPAC name is methanamine;methane;2-(methylamino)-2-oxoethanesulfonic acid;1,4,5-oxadithiepane-2,7-dione.

Molecular Properties

Compound Namemethanamine;methane;2-(methylamino)-2-oxoethanesulfonic acid;1,4,5-oxadithiepane-2,7-dione
PubChem CID159616167
Molecular FormulaC9H20N2O7S3
Molecular Weight364.47 g/mol
Exact Mass364.04
IUPAC Namemethanamine;methane;2-(methylamino)-2-oxoethanesulfonic acid;1,4,5-oxadithiepane-2,7-dione
SMILESC.CN.CNC(=O)CS(=O)(=O)O.O=C1CSSCC(=O)O1
InChIInChI=1S/C4H4O3S2.C3H7NO4S.CH5N.CH4/c5-3-1-8-9-2-4(6)7-3;1-4-3(5)2-9(6,7)8;1-2;/h1-2H2;2H2,1H3,(H,4,5)(H,6,7,8);2H2,1H3;1H4
InChIKeyMNHTXDNMRGHGEH-UHFFFAOYSA-N
XLogP-0.72
TPSA152.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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methyl 2-(methylamino)-2-oxoethanesulfonate
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CID 87367407
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CID 157078833
4-methylideneoxetan-2-one;N-(3-oxobutanoyl)sulfamate;bis(triethylazanium);sulfamate
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2-[[5-(aminomethyl)thiophen-2-yl]sulfonyl-methylamino]-N-methylacetamide
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CID 43840159

Frequently Asked Questions

What is the IUPAC name of methanamine;methane;2-(methylamino)-2-oxoethanesulfonic acid;1,4,5-oxadithiepane-2,7-dione?
The IUPAC name of methanamine;methane;2-(methylamino)-2-oxoethanesulfonic acid;1,4,5-oxadithiepane-2,7-dione (CID 159616167) is methanamine;methane;2-(methylamino)-2-oxoethanesulfonic acid;1,4,5-oxadithiepane-2,7-dione.
What is the SMILES notation for methanamine;methane;2-(methylamino)-2-oxoethanesulfonic acid;1,4,5-oxadithiepane-2,7-dione?
The canonical SMILES for methanamine;methane;2-(methylamino)-2-oxoethanesulfonic acid;1,4,5-oxadithiepane-2,7-dione is C.CN.CNC(=O)CS(=O)(=O)O.O=C1CSSCC(=O)O1.
What is the InChIKey of methanamine;methane;2-(methylamino)-2-oxoethanesulfonic acid;1,4,5-oxadithiepane-2,7-dione?
The InChIKey is MNHTXDNMRGHGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O3S2.C3H7NO4S.CH5N.CH4/c5-3-1-8-9-2-4(6)7-3;1-4-3(5)2-9(6,7)8;1-2;/h1-2H2;2H2,1H3,(H,4,5)(H,6,7,8);2H2,1H3;1H4.
What are the key properties of methanamine;methane;2-(methylamino)-2-oxoethanesulfonic acid;1,4,5-oxadithiepane-2,7-dione?
methanamine;methane;2-(methylamino)-2-oxoethanesulfonic acid;1,4,5-oxadithiepane-2,7-dione has a molecular weight of 364.47 g/mol, XLogP of -0.72, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;methane;2-(methylamino)-2-oxoethanesulfonic acid;1,4,5-oxadithiepane-2,7-dione is sourced from PubChem (CID 159616167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).