1-butan-2-ylsulfanyl-4-ethyloctan-2-one

C14H28OS — CID 65136738

IUPAC1-butan-2-ylsulfanyl-4-ethyloctan-2-one
SMILESCCCCC(CC)CC(=O)CSC(C)CC
InChIInChI=1S/C14H28OS/c1-5-8-9-13(7-3)10-14(15)11-16-12(4)6-2/h12-13H,5-11H2,1-4H3
InChIKeyVVGKDXACYIHUPQ-UHFFFAOYSA-N
MW244.44 g/mol
LogP4.69
Rot. Bonds10

About 1-butan-2-ylsulfanyl-4-ethyloctan-2-one

1-butan-2-ylsulfanyl-4-ethyloctan-2-one (PubChem CID 65136738) has the molecular formula C14H28OS and a molecular weight of 244.44 g/mol. Its IUPAC name is 1-butan-2-ylsulfanyl-4-ethyloctan-2-one.

Molecular Properties

Compound Name1-butan-2-ylsulfanyl-4-ethyloctan-2-one
PubChem CID65136738
Molecular FormulaC14H28OS
Molecular Weight244.44 g/mol
Exact Mass244.19
IUPAC Name1-butan-2-ylsulfanyl-4-ethyloctan-2-one
SMILESCCCCC(CC)CC(=O)CSC(C)CC
InChIInChI=1S/C14H28OS/c1-5-8-9-13(7-3)10-14(15)11-16-12(4)6-2/h12-13H,5-11H2,1-4H3
InChIKeyVVGKDXACYIHUPQ-UHFFFAOYSA-N
XLogP4.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.44
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-ethyl-2,2-dimethyldecan-4-one
CID 63890637
1-chloro-6-ethyldecan-4-one
CID 66044680
7-ethyl-2-methylundec-1-en-5-one
CID 139807060
zinc bis(3-ethylheptanoate)
CID 159696376
2-methylpropyl 4-butan-2-ylsulfanyl-3-oxobutanoate
CID 88783131
6-ethyl-1,1,1-trifluorodecan-4-one
CID 79954755
3-ethylheptaneperoxoic acid
CID 54542102
1-amino-6-ethyl-3-methyldecan-4-one
CID 116594762
1-(azetidin-3-yl)-4-ethyloctan-2-one
CID 116582162
4-(2-aminoethyl)-9-ethyltridecan-7-one
CID 116582753
5-ethyl-2-hydroxy-2-methylnonan-3-one
CID 103446069
2-cyclopropyl-5-ethylnonan-3-one
CID 114963721

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylsulfanyl-4-ethyloctan-2-one?
The IUPAC name of 1-butan-2-ylsulfanyl-4-ethyloctan-2-one (CID 65136738) is 1-butan-2-ylsulfanyl-4-ethyloctan-2-one.
What is the SMILES notation for 1-butan-2-ylsulfanyl-4-ethyloctan-2-one?
The canonical SMILES for 1-butan-2-ylsulfanyl-4-ethyloctan-2-one is CCCCC(CC)CC(=O)CSC(C)CC.
What is the InChIKey of 1-butan-2-ylsulfanyl-4-ethyloctan-2-one?
The InChIKey is VVGKDXACYIHUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28OS/c1-5-8-9-13(7-3)10-14(15)11-16-12(4)6-2/h12-13H,5-11H2,1-4H3.
What are the key properties of 1-butan-2-ylsulfanyl-4-ethyloctan-2-one?
1-butan-2-ylsulfanyl-4-ethyloctan-2-one has a molecular weight of 244.44 g/mol, XLogP of 4.69, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylsulfanyl-4-ethyloctan-2-one is sourced from PubChem (CID 65136738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).