ethylsulfanylcarbonyl 1-methylcyclohexane-1-carboperoxoate

C11H18O4S — CID 172768145

IUPACethylsulfanylcarbonyl 1-methylcyclohexane-1-carboperoxoate
SMILESCCSC(=O)OOC(=O)C1(C)CCCCC1
InChIInChI=1S/C11H18O4S/c1-3-16-10(13)15-14-9(12)11(2)7-5-4-6-8-11/h3-8H2,1-2H3
InChIKeyMPAHNUJGNJJFNJ-UHFFFAOYSA-N
MW246.33 g/mol
LogP3.30
Rot. Bonds2

About ethylsulfanylcarbonyl 1-methylcyclohexane-1-carboperoxoate

ethylsulfanylcarbonyl 1-methylcyclohexane-1-carboperoxoate (PubChem CID 172768145) has the molecular formula C11H18O4S and a molecular weight of 246.33 g/mol. Its IUPAC name is ethylsulfanylcarbonyl 1-methylcyclohexane-1-carboperoxoate.

Molecular Properties

Compound Nameethylsulfanylcarbonyl 1-methylcyclohexane-1-carboperoxoate
PubChem CID172768145
Molecular FormulaC11H18O4S
Molecular Weight246.33 g/mol
Exact Mass246.09
IUPAC Nameethylsulfanylcarbonyl 1-methylcyclohexane-1-carboperoxoate
SMILESCCSC(=O)OOC(=O)C1(C)CCCCC1
InChIInChI=1S/C11H18O4S/c1-3-16-10(13)15-14-9(12)11(2)7-5-4-6-8-11/h3-8H2,1-2H3
InChIKeyMPAHNUJGNJJFNJ-UHFFFAOYSA-N
XLogP3.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethylsulfanylcarbonyl 1-methylcyclohexane-1-carboperoxoate?
The IUPAC name of ethylsulfanylcarbonyl 1-methylcyclohexane-1-carboperoxoate (CID 172768145) is ethylsulfanylcarbonyl 1-methylcyclohexane-1-carboperoxoate.
What is the SMILES notation for ethylsulfanylcarbonyl 1-methylcyclohexane-1-carboperoxoate?
The canonical SMILES for ethylsulfanylcarbonyl 1-methylcyclohexane-1-carboperoxoate is CCSC(=O)OOC(=O)C1(C)CCCCC1.
What is the InChIKey of ethylsulfanylcarbonyl 1-methylcyclohexane-1-carboperoxoate?
The InChIKey is MPAHNUJGNJJFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4S/c1-3-16-10(13)15-14-9(12)11(2)7-5-4-6-8-11/h3-8H2,1-2H3.
What are the key properties of ethylsulfanylcarbonyl 1-methylcyclohexane-1-carboperoxoate?
ethylsulfanylcarbonyl 1-methylcyclohexane-1-carboperoxoate has a molecular weight of 246.33 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethylsulfanylcarbonyl 1-methylcyclohexane-1-carboperoxoate is sourced from PubChem (CID 172768145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).