7-methylsulfanylheptane-2,5-dione

C8H14O2S — CID 102027574

IUPAC7-methylsulfanylheptane-2,5-dione
SMILESCSCCC(=O)CCC(C)=O
InChIInChI=1S/C8H14O2S/c1-7(9)3-4-8(10)5-6-11-2/h3-6H2,1-2H3
InChIKeyZRESWPNCYZGSKX-UHFFFAOYSA-N
MW174.26 g/mol
LogP1.68
Rot. Bonds6

About 7-methylsulfanylheptane-2,5-dione

7-methylsulfanylheptane-2,5-dione (PubChem CID 102027574) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is 7-methylsulfanylheptane-2,5-dione.

Molecular Properties

Compound Name7-methylsulfanylheptane-2,5-dione
PubChem CID102027574
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name7-methylsulfanylheptane-2,5-dione
SMILESCSCCC(=O)CCC(C)=O
InChIInChI=1S/C8H14O2S/c1-7(9)3-4-8(10)5-6-11-2/h3-6H2,1-2H3
InChIKeyZRESWPNCYZGSKX-UHFFFAOYSA-N
XLogP1.68
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methylsulfanylheptane-2,5-dione?
The IUPAC name of 7-methylsulfanylheptane-2,5-dione (CID 102027574) is 7-methylsulfanylheptane-2,5-dione.
What is the SMILES notation for 7-methylsulfanylheptane-2,5-dione?
The canonical SMILES for 7-methylsulfanylheptane-2,5-dione is CSCCC(=O)CCC(C)=O.
What is the InChIKey of 7-methylsulfanylheptane-2,5-dione?
The InChIKey is ZRESWPNCYZGSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-7(9)3-4-8(10)5-6-11-2/h3-6H2,1-2H3.
What are the key properties of 7-methylsulfanylheptane-2,5-dione?
7-methylsulfanylheptane-2,5-dione has a molecular weight of 174.26 g/mol, XLogP of 1.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfanylheptane-2,5-dione is sourced from PubChem (CID 102027574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).