2-methyl-2-sulfanyloctan-4-one

C9H18OS — CID 86048786

IUPAC2-methyl-2-sulfanyloctan-4-one
SMILESCCCCC(=O)CC(C)(C)S
InChIInChI=1S/C9H18OS/c1-4-5-6-8(10)7-9(2,3)11/h11H,4-7H2,1-3H3
InChIKeyNFKYIEOQVCUBTD-UHFFFAOYSA-N
MW174.31 g/mol
LogP2.84
Rot. Bonds5

About 2-methyl-2-sulfanyloctan-4-one

2-methyl-2-sulfanyloctan-4-one (PubChem CID 86048786) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is 2-methyl-2-sulfanyloctan-4-one.

Molecular Properties

Compound Name2-methyl-2-sulfanyloctan-4-one
PubChem CID86048786
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC Name2-methyl-2-sulfanyloctan-4-one
SMILESCCCCC(=O)CC(C)(C)S
InChIInChI=1S/C9H18OS/c1-4-5-6-8(10)7-9(2,3)11/h11H,4-7H2,1-3H3
InChIKeyNFKYIEOQVCUBTD-UHFFFAOYSA-N
XLogP2.84
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-sulfanyloctan-4-one?
The IUPAC name of 2-methyl-2-sulfanyloctan-4-one (CID 86048786) is 2-methyl-2-sulfanyloctan-4-one.
What is the SMILES notation for 2-methyl-2-sulfanyloctan-4-one?
The canonical SMILES for 2-methyl-2-sulfanyloctan-4-one is CCCCC(=O)CC(C)(C)S.
What is the InChIKey of 2-methyl-2-sulfanyloctan-4-one?
The InChIKey is NFKYIEOQVCUBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS/c1-4-5-6-8(10)7-9(2,3)11/h11H,4-7H2,1-3H3.
What are the key properties of 2-methyl-2-sulfanyloctan-4-one?
2-methyl-2-sulfanyloctan-4-one has a molecular weight of 174.31 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-sulfanyloctan-4-one is sourced from PubChem (CID 86048786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).