1-(2-methylpropylsulfanyl)-6-(oxan-4-yl)hexan-2-one

C15H28O2S — CID 114191897

IUPAC1-(2-methylpropylsulfanyl)-6-(oxan-4-yl)hexan-2-one
SMILESCC(C)CSCC(=O)CCCCC1CCOCC1
InChIInChI=1S/C15H28O2S/c1-13(2)11-18-12-15(16)6-4-3-5-14-7-9-17-10-8-14/h13-14H,3-12H2,1-2H3
InChIKeyVMIXEDGHGFAGMR-UHFFFAOYSA-N
MW272.45 g/mol
LogP3.93
Rot. Bonds9

About 1-(2-methylpropylsulfanyl)-6-(oxan-4-yl)hexan-2-one

1-(2-methylpropylsulfanyl)-6-(oxan-4-yl)hexan-2-one (PubChem CID 114191897) has the molecular formula C15H28O2S and a molecular weight of 272.45 g/mol. Its IUPAC name is 1-(2-methylpropylsulfanyl)-6-(oxan-4-yl)hexan-2-one.

Molecular Properties

Compound Name1-(2-methylpropylsulfanyl)-6-(oxan-4-yl)hexan-2-one
PubChem CID114191897
Molecular FormulaC15H28O2S
Molecular Weight272.45 g/mol
Exact Mass272.18
IUPAC Name1-(2-methylpropylsulfanyl)-6-(oxan-4-yl)hexan-2-one
SMILESCC(C)CSCC(=O)CCCCC1CCOCC1
InChIInChI=1S/C15H28O2S/c1-13(2)11-18-12-15(16)6-4-3-5-14-7-9-17-10-8-14/h13-14H,3-12H2,1-2H3
InChIKeyVMIXEDGHGFAGMR-UHFFFAOYSA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.45
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(2-methylpropylsulfanyl)-6-(oxan-4-yl)hexan-2-one?
The IUPAC name of 1-(2-methylpropylsulfanyl)-6-(oxan-4-yl)hexan-2-one (CID 114191897) is 1-(2-methylpropylsulfanyl)-6-(oxan-4-yl)hexan-2-one.
What is the SMILES notation for 1-(2-methylpropylsulfanyl)-6-(oxan-4-yl)hexan-2-one?
The canonical SMILES for 1-(2-methylpropylsulfanyl)-6-(oxan-4-yl)hexan-2-one is CC(C)CSCC(=O)CCCCC1CCOCC1.
What is the InChIKey of 1-(2-methylpropylsulfanyl)-6-(oxan-4-yl)hexan-2-one?
The InChIKey is VMIXEDGHGFAGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2S/c1-13(2)11-18-12-15(16)6-4-3-5-14-7-9-17-10-8-14/h13-14H,3-12H2,1-2H3.
What are the key properties of 1-(2-methylpropylsulfanyl)-6-(oxan-4-yl)hexan-2-one?
1-(2-methylpropylsulfanyl)-6-(oxan-4-yl)hexan-2-one has a molecular weight of 272.45 g/mol, XLogP of 3.93, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropylsulfanyl)-6-(oxan-4-yl)hexan-2-one is sourced from PubChem (CID 114191897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).