1-ethylsulfanyl-3,3-dimethylbutan-2-one

C8H16OS — CID 14740858

IUPAC1-ethylsulfanyl-3,3-dimethylbutan-2-one
SMILESCCSCC(=O)C(C)(C)C
InChIInChI=1S/C8H16OS/c1-5-10-6-7(9)8(2,3)4/h5-6H2,1-4H3
InChIKeyUFPWQOKYSUNFKL-UHFFFAOYSA-N
MW160.28 g/mol
LogP2.35
Rot. Bonds3

About 1-ethylsulfanyl-3,3-dimethylbutan-2-one

1-ethylsulfanyl-3,3-dimethylbutan-2-one (PubChem CID 14740858) has the molecular formula C8H16OS and a molecular weight of 160.28 g/mol. Its IUPAC name is 1-ethylsulfanyl-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-ethylsulfanyl-3,3-dimethylbutan-2-one
PubChem CID14740858
Molecular FormulaC8H16OS
Molecular Weight160.28 g/mol
Exact Mass160.09
IUPAC Name1-ethylsulfanyl-3,3-dimethylbutan-2-one
SMILESCCSCC(=O)C(C)(C)C
InChIInChI=1S/C8H16OS/c1-5-10-6-7(9)8(2,3)4/h5-6H2,1-4H3
InChIKeyUFPWQOKYSUNFKL-UHFFFAOYSA-N
XLogP2.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.28
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-3,3-dimethylbutan-2-one?
The IUPAC name of 1-ethylsulfanyl-3,3-dimethylbutan-2-one (CID 14740858) is 1-ethylsulfanyl-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-ethylsulfanyl-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-ethylsulfanyl-3,3-dimethylbutan-2-one is CCSCC(=O)C(C)(C)C.
What is the InChIKey of 1-ethylsulfanyl-3,3-dimethylbutan-2-one?
The InChIKey is UFPWQOKYSUNFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS/c1-5-10-6-7(9)8(2,3)4/h5-6H2,1-4H3.
What are the key properties of 1-ethylsulfanyl-3,3-dimethylbutan-2-one?
1-ethylsulfanyl-3,3-dimethylbutan-2-one has a molecular weight of 160.28 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-3,3-dimethylbutan-2-one is sourced from PubChem (CID 14740858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).