2,2-dimethyl-4-sulfanylidenepentan-3-one

C7H12OS — CID 173024568

IUPAC2,2-dimethyl-4-sulfanylidenepentan-3-one
SMILESCC(=S)C(=O)C(C)(C)C
InChIInChI=1S/C7H12OS/c1-5(9)6(8)7(2,3)4/h1-4H3
InChIKeyLKLVAOYJSIWHOZ-UHFFFAOYSA-N
MW144.24 g/mol
LogP1.99
Rot. Bonds1

About 2,2-dimethyl-4-sulfanylidenepentan-3-one

2,2-dimethyl-4-sulfanylidenepentan-3-one (PubChem CID 173024568) has the molecular formula C7H12OS and a molecular weight of 144.24 g/mol. Its IUPAC name is 2,2-dimethyl-4-sulfanylidenepentan-3-one.

Molecular Properties

Compound Name2,2-dimethyl-4-sulfanylidenepentan-3-one
PubChem CID173024568
Molecular FormulaC7H12OS
Molecular Weight144.24 g/mol
Exact Mass144.06
IUPAC Name2,2-dimethyl-4-sulfanylidenepentan-3-one
SMILESCC(=S)C(=O)C(C)(C)C
InChIInChI=1S/C7H12OS/c1-5(9)6(8)7(2,3)4/h1-4H3
InChIKeyLKLVAOYJSIWHOZ-UHFFFAOYSA-N
XLogP1.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethyl-2-oxobutanethioamide
CID 55281964
deuterio 3,3-dimethyl-2-oxobutanoate
CID 141267016
(1-chloro-2-methyl-1-oxopropan-2-yl) ethanedithioate
CID 90981052
CID 173421709
CID 173421709
3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid
CID 162191705
2,2-dimethylpropanoic acid
CID 87781698
3,3-dimethyl-1-morpholin-4-yl-1-sulfanylidenebutan-2-one
CID 130450263
CID 134902505
CID 134902505
1-hydroxy-3,3-dimethyl-1-sulfonylbutan-2-one
CID 88519629
3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid;methane
CID 159044795
CID 158035989
CID 158035989
2,2-dimethylpentan-3-one;2,2,4,5-tetramethylhex-4-en-3-one
CID 157482006

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-sulfanylidenepentan-3-one?
The IUPAC name of 2,2-dimethyl-4-sulfanylidenepentan-3-one (CID 173024568) is 2,2-dimethyl-4-sulfanylidenepentan-3-one.
What is the SMILES notation for 2,2-dimethyl-4-sulfanylidenepentan-3-one?
The canonical SMILES for 2,2-dimethyl-4-sulfanylidenepentan-3-one is CC(=S)C(=O)C(C)(C)C.
What is the InChIKey of 2,2-dimethyl-4-sulfanylidenepentan-3-one?
The InChIKey is LKLVAOYJSIWHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS/c1-5(9)6(8)7(2,3)4/h1-4H3.
What are the key properties of 2,2-dimethyl-4-sulfanylidenepentan-3-one?
2,2-dimethyl-4-sulfanylidenepentan-3-one has a molecular weight of 144.24 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-sulfanylidenepentan-3-one is sourced from PubChem (CID 173024568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).