3-methylsulfanylpropanoyl hexadecaneperoxoate

C20H38O4S — CID 162488789

IUPAC3-methylsulfanylpropanoyl hexadecaneperoxoate
SMILESCCCCCCCCCCCCCCCC(=O)OOC(=O)CCSC
InChIInChI=1S/C20H38O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21)23-24-20(22)17-18-25-2/h3-18H2,1-2H3
InChIKeyKSCSNQFYBWHSEL-UHFFFAOYSA-N
MW374.59 g/mol
LogP6.22
Rot. Bonds17

About 3-methylsulfanylpropanoyl hexadecaneperoxoate

3-methylsulfanylpropanoyl hexadecaneperoxoate (PubChem CID 162488789) has the molecular formula C20H38O4S and a molecular weight of 374.59 g/mol. Its IUPAC name is 3-methylsulfanylpropanoyl hexadecaneperoxoate.

Molecular Properties

Compound Name3-methylsulfanylpropanoyl hexadecaneperoxoate
PubChem CID162488789
Molecular FormulaC20H38O4S
Molecular Weight374.59 g/mol
Exact Mass374.25
IUPAC Name3-methylsulfanylpropanoyl hexadecaneperoxoate
SMILESCCCCCCCCCCCCCCCC(=O)OOC(=O)CCSC
InChIInChI=1S/C20H38O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21)23-24-20(22)17-18-25-2/h3-18H2,1-2H3
InChIKeyKSCSNQFYBWHSEL-UHFFFAOYSA-N
XLogP6.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.59
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanylpropanoyl hexadecaneperoxoate?
The IUPAC name of 3-methylsulfanylpropanoyl hexadecaneperoxoate (CID 162488789) is 3-methylsulfanylpropanoyl hexadecaneperoxoate.
What is the SMILES notation for 3-methylsulfanylpropanoyl hexadecaneperoxoate?
The canonical SMILES for 3-methylsulfanylpropanoyl hexadecaneperoxoate is CCCCCCCCCCCCCCCC(=O)OOC(=O)CCSC.
What is the InChIKey of 3-methylsulfanylpropanoyl hexadecaneperoxoate?
The InChIKey is KSCSNQFYBWHSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21)23-24-20(22)17-18-25-2/h3-18H2,1-2H3.
What are the key properties of 3-methylsulfanylpropanoyl hexadecaneperoxoate?
3-methylsulfanylpropanoyl hexadecaneperoxoate has a molecular weight of 374.59 g/mol, XLogP of 6.22, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylpropanoyl hexadecaneperoxoate is sourced from PubChem (CID 162488789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).