4-propan-2-ylsulfanylpentan-2-one

C8H16OS — CID 64726666

IUPAC4-propan-2-ylsulfanylpentan-2-one
SMILESCC(=O)CC(C)SC(C)C
InChIInChI=1S/C8H16OS/c1-6(2)10-8(4)5-7(3)9/h6,8H,5H2,1-4H3
InChIKeyXCACEGCOMNUXEG-UHFFFAOYSA-N
MW160.28 g/mol
LogP2.50
Rot. Bonds4

About 4-propan-2-ylsulfanylpentan-2-one

4-propan-2-ylsulfanylpentan-2-one (PubChem CID 64726666) has the molecular formula C8H16OS and a molecular weight of 160.28 g/mol. Its IUPAC name is 4-propan-2-ylsulfanylpentan-2-one.

Molecular Properties

Compound Name4-propan-2-ylsulfanylpentan-2-one
PubChem CID64726666
Molecular FormulaC8H16OS
Molecular Weight160.28 g/mol
Exact Mass160.09
IUPAC Name4-propan-2-ylsulfanylpentan-2-one
SMILESCC(=O)CC(C)SC(C)C
InChIInChI=1S/C8H16OS/c1-6(2)10-8(4)5-7(3)9/h6,8H,5H2,1-4H3
InChIKeyXCACEGCOMNUXEG-UHFFFAOYSA-N
XLogP2.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.28
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-ylsulfanylpentan-2-one?
The IUPAC name of 4-propan-2-ylsulfanylpentan-2-one (CID 64726666) is 4-propan-2-ylsulfanylpentan-2-one.
What is the SMILES notation for 4-propan-2-ylsulfanylpentan-2-one?
The canonical SMILES for 4-propan-2-ylsulfanylpentan-2-one is CC(=O)CC(C)SC(C)C.
What is the InChIKey of 4-propan-2-ylsulfanylpentan-2-one?
The InChIKey is XCACEGCOMNUXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS/c1-6(2)10-8(4)5-7(3)9/h6,8H,5H2,1-4H3.
What are the key properties of 4-propan-2-ylsulfanylpentan-2-one?
4-propan-2-ylsulfanylpentan-2-one has a molecular weight of 160.28 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-ylsulfanylpentan-2-one is sourced from PubChem (CID 64726666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).