methyl methanesulfinate;methyl (4-methyl-4-nitropentyl) sulfite;4-methyl-4-nitropentan-1-ol

C15H34N2O10S2 — CID 91093403

IUPACmethyl methanesulfinate;methyl (4-methyl-4-nitropentyl) sulfite;4-methyl-4-nitropentan-1-ol
SMILESCC(C)(CCCO)[N+](=O)[O-].COS(=O)OCCCC(C)(C)[N+](=O)[O-].COS(C)=O
InChIInChI=1S/C7H15NO5S.C6H13NO3.C2H6O2S/c1-7(2,8(9)10)5-4-6-13-14(11)12-3;1-6(2,7(9)10)4-3-5-8;1-4-5(2)3/h4-6H2,1-3H3;8H,3-5H2,1-2H3;1-2H3
InChIKeyVLMPWTRXQRHVMM-UHFFFAOYSA-N
MW466.58 g/mol
LogP1.80
Rot. Bonds12

About methyl methanesulfinate;methyl (4-methyl-4-nitropentyl) sulfite;4-methyl-4-nitropentan-1-ol

methyl methanesulfinate;methyl (4-methyl-4-nitropentyl) sulfite;4-methyl-4-nitropentan-1-ol (PubChem CID 91093403) has the molecular formula C15H34N2O10S2 and a molecular weight of 466.58 g/mol. Its IUPAC name is methyl methanesulfinate;methyl (4-methyl-4-nitropentyl) sulfite;4-methyl-4-nitropentan-1-ol.

Molecular Properties

Compound Namemethyl methanesulfinate;methyl (4-methyl-4-nitropentyl) sulfite;4-methyl-4-nitropentan-1-ol
PubChem CID91093403
Molecular FormulaC15H34N2O10S2
Molecular Weight466.58 g/mol
Exact Mass466.17
IUPAC Namemethyl methanesulfinate;methyl (4-methyl-4-nitropentyl) sulfite;4-methyl-4-nitropentan-1-ol
SMILESCC(C)(CCCO)[N+](=O)[O-].COS(=O)OCCCC(C)(C)[N+](=O)[O-].COS(C)=O
InChIInChI=1S/C7H15NO5S.C6H13NO3.C2H6O2S/c1-7(2,8(9)10)5-4-6-13-14(11)12-3;1-6(2,7(9)10)4-3-5-8;1-4-5(2)3/h4-6H2,1-3H3;8H,3-5H2,1-2H3;1-2H3
InChIKeyVLMPWTRXQRHVMM-UHFFFAOYSA-N
XLogP1.80
TPSA168.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl methanesulfinate;methyl (4-methyl-4-nitropentyl) sulfite;4-methyl-4-nitropentan-1-ol?
The IUPAC name of methyl methanesulfinate;methyl (4-methyl-4-nitropentyl) sulfite;4-methyl-4-nitropentan-1-ol (CID 91093403) is methyl methanesulfinate;methyl (4-methyl-4-nitropentyl) sulfite;4-methyl-4-nitropentan-1-ol.
What is the SMILES notation for methyl methanesulfinate;methyl (4-methyl-4-nitropentyl) sulfite;4-methyl-4-nitropentan-1-ol?
The canonical SMILES for methyl methanesulfinate;methyl (4-methyl-4-nitropentyl) sulfite;4-methyl-4-nitropentan-1-ol is CC(C)(CCCO)[N+](=O)[O-].COS(=O)OCCCC(C)(C)[N+](=O)[O-].COS(C)=O.
What is the InChIKey of methyl methanesulfinate;methyl (4-methyl-4-nitropentyl) sulfite;4-methyl-4-nitropentan-1-ol?
The InChIKey is VLMPWTRXQRHVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO5S.C6H13NO3.C2H6O2S/c1-7(2,8(9)10)5-4-6-13-14(11)12-3;1-6(2,7(9)10)4-3-5-8;1-4-5(2)3/h4-6H2,1-3H3;8H,3-5H2,1-2H3;1-2H3.
What are the key properties of methyl methanesulfinate;methyl (4-methyl-4-nitropentyl) sulfite;4-methyl-4-nitropentan-1-ol?
methyl methanesulfinate;methyl (4-methyl-4-nitropentyl) sulfite;4-methyl-4-nitropentan-1-ol has a molecular weight of 466.58 g/mol, XLogP of 1.80, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl methanesulfinate;methyl (4-methyl-4-nitropentyl) sulfite;4-methyl-4-nitropentan-1-ol is sourced from PubChem (CID 91093403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).