4-methyl-4-(6-methyloctylsulfanyl)pentan-2-one

C15H30OS — CID 150882764

IUPAC4-methyl-4-(6-methyloctylsulfanyl)pentan-2-one
SMILESCCC(C)CCCCCSC(C)(C)CC(C)=O
InChIInChI=1S/C15H30OS/c1-6-13(2)10-8-7-9-11-17-15(4,5)12-14(3)16/h13H,6-12H2,1-5H3
InChIKeyKWJGVFWBPSFSHE-UHFFFAOYSA-N
MW258.47 g/mol
LogP5.08
Rot. Bonds10

About 4-methyl-4-(6-methyloctylsulfanyl)pentan-2-one

4-methyl-4-(6-methyloctylsulfanyl)pentan-2-one (PubChem CID 150882764) has the molecular formula C15H30OS and a molecular weight of 258.47 g/mol. Its IUPAC name is 4-methyl-4-(6-methyloctylsulfanyl)pentan-2-one.

Molecular Properties

Compound Name4-methyl-4-(6-methyloctylsulfanyl)pentan-2-one
PubChem CID150882764
Molecular FormulaC15H30OS
Molecular Weight258.47 g/mol
Exact Mass258.20
IUPAC Name4-methyl-4-(6-methyloctylsulfanyl)pentan-2-one
SMILESCCC(C)CCCCCSC(C)(C)CC(C)=O
InChIInChI=1S/C15H30OS/c1-6-13(2)10-8-7-9-11-17-15(4,5)12-14(3)16/h13H,6-12H2,1-5H3
InChIKeyKWJGVFWBPSFSHE-UHFFFAOYSA-N
XLogP5.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.47
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(6-methyloctylsulfanyl)pentan-2-one?
The IUPAC name of 4-methyl-4-(6-methyloctylsulfanyl)pentan-2-one (CID 150882764) is 4-methyl-4-(6-methyloctylsulfanyl)pentan-2-one.
What is the SMILES notation for 4-methyl-4-(6-methyloctylsulfanyl)pentan-2-one?
The canonical SMILES for 4-methyl-4-(6-methyloctylsulfanyl)pentan-2-one is CCC(C)CCCCCSC(C)(C)CC(C)=O.
What is the InChIKey of 4-methyl-4-(6-methyloctylsulfanyl)pentan-2-one?
The InChIKey is KWJGVFWBPSFSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30OS/c1-6-13(2)10-8-7-9-11-17-15(4,5)12-14(3)16/h13H,6-12H2,1-5H3.
What are the key properties of 4-methyl-4-(6-methyloctylsulfanyl)pentan-2-one?
4-methyl-4-(6-methyloctylsulfanyl)pentan-2-one has a molecular weight of 258.47 g/mol, XLogP of 5.08, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(6-methyloctylsulfanyl)pentan-2-one is sourced from PubChem (CID 150882764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).