3-methyl-3-methylsulfanylhex-5-en-2-one

C8H14OS — CID 162415653

IUPAC3-methyl-3-methylsulfanylhex-5-en-2-one
SMILESC=CCC(C)(SC)C(C)=O
InChIInChI=1S/C8H14OS/c1-5-6-8(3,10-4)7(2)9/h5H,1,6H2,2-4H3
InChIKeyAGKNNAXSVZXLSI-UHFFFAOYSA-N
MW158.27 g/mol
LogP2.27
Rot. Bonds4

About 3-methyl-3-methylsulfanylhex-5-en-2-one

3-methyl-3-methylsulfanylhex-5-en-2-one (PubChem CID 162415653) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is 3-methyl-3-methylsulfanylhex-5-en-2-one.

Molecular Properties

Compound Name3-methyl-3-methylsulfanylhex-5-en-2-one
PubChem CID162415653
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC Name3-methyl-3-methylsulfanylhex-5-en-2-one
SMILESC=CCC(C)(SC)C(C)=O
InChIInChI=1S/C8H14OS/c1-5-6-8(3,10-4)7(2)9/h5H,1,6H2,2-4H3
InChIKeyAGKNNAXSVZXLSI-UHFFFAOYSA-N
XLogP2.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-methylsulfanylhex-5-en-2-one?
The IUPAC name of 3-methyl-3-methylsulfanylhex-5-en-2-one (CID 162415653) is 3-methyl-3-methylsulfanylhex-5-en-2-one.
What is the SMILES notation for 3-methyl-3-methylsulfanylhex-5-en-2-one?
The canonical SMILES for 3-methyl-3-methylsulfanylhex-5-en-2-one is C=CCC(C)(SC)C(C)=O.
What is the InChIKey of 3-methyl-3-methylsulfanylhex-5-en-2-one?
The InChIKey is AGKNNAXSVZXLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS/c1-5-6-8(3,10-4)7(2)9/h5H,1,6H2,2-4H3.
What are the key properties of 3-methyl-3-methylsulfanylhex-5-en-2-one?
3-methyl-3-methylsulfanylhex-5-en-2-one has a molecular weight of 158.27 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-methylsulfanylhex-5-en-2-one is sourced from PubChem (CID 162415653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).