2-[1-methyl-4-(2-methylperoxysulfanyloxyethyl)piperidin-4-yl]ethyl methanesulfonate

C12H25NO6S2 — CID 20622563

IUPAC2-[1-methyl-4-(2-methylperoxysulfanyloxyethyl)piperidin-4-yl]ethyl methanesulfonate
SMILESCOOSOCCC1(CCOS(C)(=O)=O)CCN(C)CC1
InChIInChI=1S/C12H25NO6S2/c1-13-8-4-12(5-9-13,6-10-17-20-19-16-2)7-11-18-21(3,14)15/h4-11H2,1-3H3
InChIKeyOLRGUUSPZNSRHD-UHFFFAOYSA-N
MW343.47 g/mol
LogP1.61
Rot. Bonds10

About 2-[1-methyl-4-(2-methylperoxysulfanyloxyethyl)piperidin-4-yl]ethyl methanesulfonate

2-[1-methyl-4-(2-methylperoxysulfanyloxyethyl)piperidin-4-yl]ethyl methanesulfonate (PubChem CID 20622563) has the molecular formula C12H25NO6S2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 2-[1-methyl-4-(2-methylperoxysulfanyloxyethyl)piperidin-4-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[1-methyl-4-(2-methylperoxysulfanyloxyethyl)piperidin-4-yl]ethyl methanesulfonate
PubChem CID20622563
Molecular FormulaC12H25NO6S2
Molecular Weight343.47 g/mol
Exact Mass343.11
IUPAC Name2-[1-methyl-4-(2-methylperoxysulfanyloxyethyl)piperidin-4-yl]ethyl methanesulfonate
SMILESCOOSOCCC1(CCOS(C)(=O)=O)CCN(C)CC1
InChIInChI=1S/C12H25NO6S2/c1-13-8-4-12(5-9-13,6-10-17-20-19-16-2)7-11-18-21(3,14)15/h4-11H2,1-3H3
InChIKeyOLRGUUSPZNSRHD-UHFFFAOYSA-N
XLogP1.61
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-4-(2-methylperoxysulfanyloxyethyl)piperidin-4-yl]ethyl methanesulfonate?
The IUPAC name of 2-[1-methyl-4-(2-methylperoxysulfanyloxyethyl)piperidin-4-yl]ethyl methanesulfonate (CID 20622563) is 2-[1-methyl-4-(2-methylperoxysulfanyloxyethyl)piperidin-4-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[1-methyl-4-(2-methylperoxysulfanyloxyethyl)piperidin-4-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[1-methyl-4-(2-methylperoxysulfanyloxyethyl)piperidin-4-yl]ethyl methanesulfonate is COOSOCCC1(CCOS(C)(=O)=O)CCN(C)CC1.
What is the InChIKey of 2-[1-methyl-4-(2-methylperoxysulfanyloxyethyl)piperidin-4-yl]ethyl methanesulfonate?
The InChIKey is OLRGUUSPZNSRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO6S2/c1-13-8-4-12(5-9-13,6-10-17-20-19-16-2)7-11-18-21(3,14)15/h4-11H2,1-3H3.
What are the key properties of 2-[1-methyl-4-(2-methylperoxysulfanyloxyethyl)piperidin-4-yl]ethyl methanesulfonate?
2-[1-methyl-4-(2-methylperoxysulfanyloxyethyl)piperidin-4-yl]ethyl methanesulfonate has a molecular weight of 343.47 g/mol, XLogP of 1.61, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-4-(2-methylperoxysulfanyloxyethyl)piperidin-4-yl]ethyl methanesulfonate is sourced from PubChem (CID 20622563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).