4-methyl-4-methylsulfanylpentan-2-one

C7H14OS — CID 4682590

IUPAC4-methyl-4-methylsulfanylpentan-2-one
SMILESCSC(C)(C)CC(C)=O
InChIInChI=1S/C7H14OS/c1-6(8)5-7(2,3)9-4/h5H2,1-4H3
InChIKeyDHANVOSHQILVNQ-UHFFFAOYSA-N
MW146.25 g/mol
LogP2.11
Rot. Bonds3

About 4-methyl-4-methylsulfanylpentan-2-one

4-methyl-4-methylsulfanylpentan-2-one (PubChem CID 4682590) has the molecular formula C7H14OS and a molecular weight of 146.25 g/mol. Its IUPAC name is 4-methyl-4-methylsulfanylpentan-2-one.

Molecular Properties

Compound Name4-methyl-4-methylsulfanylpentan-2-one
PubChem CID4682590
Molecular FormulaC7H14OS
Molecular Weight146.25 g/mol
Exact Mass146.08
IUPAC Name4-methyl-4-methylsulfanylpentan-2-one
SMILESCSC(C)(C)CC(C)=O
InChIInChI=1S/C7H14OS/c1-6(8)5-7(2,3)9-4/h5H2,1-4H3
InChIKeyDHANVOSHQILVNQ-UHFFFAOYSA-N
XLogP2.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.25
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-methylsulfanylpentan-2-one?
The IUPAC name of 4-methyl-4-methylsulfanylpentan-2-one (CID 4682590) is 4-methyl-4-methylsulfanylpentan-2-one.
What is the SMILES notation for 4-methyl-4-methylsulfanylpentan-2-one?
The canonical SMILES for 4-methyl-4-methylsulfanylpentan-2-one is CSC(C)(C)CC(C)=O.
What is the InChIKey of 4-methyl-4-methylsulfanylpentan-2-one?
The InChIKey is DHANVOSHQILVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS/c1-6(8)5-7(2,3)9-4/h5H2,1-4H3.
What are the key properties of 4-methyl-4-methylsulfanylpentan-2-one?
4-methyl-4-methylsulfanylpentan-2-one has a molecular weight of 146.25 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-methylsulfanylpentan-2-one is sourced from PubChem (CID 4682590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).