6-ethylsulfanyl-4-hydroxyheptan-2-one

C9H18O2S — CID 23183284

IUPAC6-ethylsulfanyl-4-hydroxyheptan-2-one
SMILESCCSC(C)CC(O)CC(C)=O
InChIInChI=1S/C9H18O2S/c1-4-12-8(3)6-9(11)5-7(2)10/h8-9,11H,4-6H2,1-3H3
InChIKeyLWOXTOGNUNDUMJ-UHFFFAOYSA-N
MW190.31 g/mol
LogP1.86
Rot. Bonds6

About 6-ethylsulfanyl-4-hydroxyheptan-2-one

6-ethylsulfanyl-4-hydroxyheptan-2-one (PubChem CID 23183284) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is 6-ethylsulfanyl-4-hydroxyheptan-2-one.

Molecular Properties

Compound Name6-ethylsulfanyl-4-hydroxyheptan-2-one
PubChem CID23183284
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Name6-ethylsulfanyl-4-hydroxyheptan-2-one
SMILESCCSC(C)CC(O)CC(C)=O
InChIInChI=1S/C9H18O2S/c1-4-12-8(3)6-9(11)5-7(2)10/h8-9,11H,4-6H2,1-3H3
InChIKeyLWOXTOGNUNDUMJ-UHFFFAOYSA-N
XLogP1.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfanyl-4-hydroxyheptan-2-one?
The IUPAC name of 6-ethylsulfanyl-4-hydroxyheptan-2-one (CID 23183284) is 6-ethylsulfanyl-4-hydroxyheptan-2-one.
What is the SMILES notation for 6-ethylsulfanyl-4-hydroxyheptan-2-one?
The canonical SMILES for 6-ethylsulfanyl-4-hydroxyheptan-2-one is CCSC(C)CC(O)CC(C)=O.
What is the InChIKey of 6-ethylsulfanyl-4-hydroxyheptan-2-one?
The InChIKey is LWOXTOGNUNDUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-4-12-8(3)6-9(11)5-7(2)10/h8-9,11H,4-6H2,1-3H3.
What are the key properties of 6-ethylsulfanyl-4-hydroxyheptan-2-one?
6-ethylsulfanyl-4-hydroxyheptan-2-one has a molecular weight of 190.31 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfanyl-4-hydroxyheptan-2-one is sourced from PubChem (CID 23183284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).