2-chloro-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)acetamide;N-[2-(disulfidomethylamino)ethyl]carbamodithioate;manganese(2+)

C18H23ClMnN3O3S4- — CID 3036788

IUPAC2-chloro-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)acetamide;N-[2-(disulfidomethylamino)ethyl]carbamodithioate;manganese(2+)
SMILESCc1cccc(C)c1N(C(=O)CCl)C1CCOC1=O.S=C([S-])NCCNC([S-])[S-].[Mn+2]
InChIInChI=1S/C14H16ClNO3.C4H10N2S4.Mn/c1-9-4-3-5-10(2)13(9)16(12(17)8-15)11-6-7-19-14(11)18;7-3(8)5-1-2-6-4(9)10;/h3-5,11H,6-8H2,1-2H3;3,5,7-8H,1-2H2,(H2,6,9,10);/q;;+2/p-3
InChIKeyVXJDZZKFXPCEOA-UHFFFAOYSA-K
MW548.06 g/mol
LogP1.56
Rot. Bonds7

About 2-chloro-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)acetamide;N-[2-(disulfidomethylamino)ethyl]carbamodithioate;manganese(2+)

2-chloro-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)acetamide;N-[2-(disulfidomethylamino)ethyl]carbamodithioate;manganese(2+) (PubChem CID 3036788) has the molecular formula C18H23ClMnN3O3S4- and a molecular weight of 548.06 g/mol. Its IUPAC name is 2-chloro-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)acetamide;N-[2-(disulfidomethylamino)ethyl]carbamodithioate;manganese(2+).

Molecular Properties

Compound Name2-chloro-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)acetamide;N-[2-(disulfidomethylamino)ethyl]carbamodithioate;manganese(2+)
PubChem CID3036788
Molecular FormulaC18H23ClMnN3O3S4-
Molecular Weight548.06 g/mol
Exact Mass546.97
IUPAC Name2-chloro-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)acetamide;N-[2-(disulfidomethylamino)ethyl]carbamodithioate;manganese(2+)
SMILESCc1cccc(C)c1N(C(=O)CCl)C1CCOC1=O.S=C([S-])NCCNC([S-])[S-].[Mn+2]
InChIInChI=1S/C14H16ClNO3.C4H10N2S4.Mn/c1-9-4-3-5-10(2)13(9)16(12(17)8-15)11-6-7-19-14(11)18;7-3(8)5-1-2-6-4(9)10;/h3-5,11H,6-8H2,1-2H3;3,5,7-8H,1-2H2,(H2,6,9,10);/q;;+2/p-3
InChIKeyVXJDZZKFXPCEOA-UHFFFAOYSA-K
XLogP1.56
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.06
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)acetamide;N-[2-(disulfidomethylamino)ethyl]carbamodithioate;manganese(2+)?
The IUPAC name of 2-chloro-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)acetamide;N-[2-(disulfidomethylamino)ethyl]carbamodithioate;manganese(2+) (CID 3036788) is 2-chloro-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)acetamide;N-[2-(disulfidomethylamino)ethyl]carbamodithioate;manganese(2+).
What is the SMILES notation for 2-chloro-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)acetamide;N-[2-(disulfidomethylamino)ethyl]carbamodithioate;manganese(2+)?
The canonical SMILES for 2-chloro-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)acetamide;N-[2-(disulfidomethylamino)ethyl]carbamodithioate;manganese(2+) is Cc1cccc(C)c1N(C(=O)CCl)C1CCOC1=O.S=C([S-])NCCNC([S-])[S-].[Mn+2].
What is the InChIKey of 2-chloro-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)acetamide;N-[2-(disulfidomethylamino)ethyl]carbamodithioate;manganese(2+)?
The InChIKey is VXJDZZKFXPCEOA-UHFFFAOYSA-K. The full InChI is InChI=1S/C14H16ClNO3.C4H10N2S4.Mn/c1-9-4-3-5-10(2)13(9)16(12(17)8-15)11-6-7-19-14(11)18;7-3(8)5-1-2-6-4(9)10;/h3-5,11H,6-8H2,1-2H3;3,5,7-8H,1-2H2,(H2,6,9,10);/q;;+2/p-3.
What are the key properties of 2-chloro-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)acetamide;N-[2-(disulfidomethylamino)ethyl]carbamodithioate;manganese(2+)?
2-chloro-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)acetamide;N-[2-(disulfidomethylamino)ethyl]carbamodithioate;manganese(2+) has a molecular weight of 548.06 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)acetamide;N-[2-(disulfidomethylamino)ethyl]carbamodithioate;manganese(2+) is sourced from PubChem (CID 3036788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).