5-ethylsulfanyl-2,2,5-trimethylhexan-3-one

C11H22OS — CID 12663566

IUPAC5-ethylsulfanyl-2,2,5-trimethylhexan-3-one
SMILESCCSC(C)(C)CC(=O)C(C)(C)C
InChIInChI=1S/C11H22OS/c1-7-13-11(5,6)8-9(12)10(2,3)4/h7-8H2,1-6H3
InChIKeyDXNBBOAOTQZFSQ-UHFFFAOYSA-N
MW202.36 g/mol
LogP3.52
Rot. Bonds4

About 5-ethylsulfanyl-2,2,5-trimethylhexan-3-one

5-ethylsulfanyl-2,2,5-trimethylhexan-3-one (PubChem CID 12663566) has the molecular formula C11H22OS and a molecular weight of 202.36 g/mol. Its IUPAC name is 5-ethylsulfanyl-2,2,5-trimethylhexan-3-one.

Molecular Properties

Compound Name5-ethylsulfanyl-2,2,5-trimethylhexan-3-one
PubChem CID12663566
Molecular FormulaC11H22OS
Molecular Weight202.36 g/mol
Exact Mass202.14
IUPAC Name5-ethylsulfanyl-2,2,5-trimethylhexan-3-one
SMILESCCSC(C)(C)CC(=O)C(C)(C)C
InChIInChI=1S/C11H22OS/c1-7-13-11(5,6)8-9(12)10(2,3)4/h7-8H2,1-6H3
InChIKeyDXNBBOAOTQZFSQ-UHFFFAOYSA-N
XLogP3.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.36
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfanyl-2,2,5-trimethylhexan-3-one?
The IUPAC name of 5-ethylsulfanyl-2,2,5-trimethylhexan-3-one (CID 12663566) is 5-ethylsulfanyl-2,2,5-trimethylhexan-3-one.
What is the SMILES notation for 5-ethylsulfanyl-2,2,5-trimethylhexan-3-one?
The canonical SMILES for 5-ethylsulfanyl-2,2,5-trimethylhexan-3-one is CCSC(C)(C)CC(=O)C(C)(C)C.
What is the InChIKey of 5-ethylsulfanyl-2,2,5-trimethylhexan-3-one?
The InChIKey is DXNBBOAOTQZFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22OS/c1-7-13-11(5,6)8-9(12)10(2,3)4/h7-8H2,1-6H3.
What are the key properties of 5-ethylsulfanyl-2,2,5-trimethylhexan-3-one?
5-ethylsulfanyl-2,2,5-trimethylhexan-3-one has a molecular weight of 202.36 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfanyl-2,2,5-trimethylhexan-3-one is sourced from PubChem (CID 12663566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).