4-(oxolan-2-yl)-1-propan-2-ylsulfanylbutan-2-one

C11H20O2S — CID 65167162

IUPAC4-(oxolan-2-yl)-1-propan-2-ylsulfanylbutan-2-one
SMILESCC(C)SCC(=O)CCC1CCCO1
InChIInChI=1S/C11H20O2S/c1-9(2)14-8-10(12)5-6-11-4-3-7-13-11/h9,11H,3-8H2,1-2H3
InChIKeyDRSFUAHGEKLNEI-UHFFFAOYSA-N
MW216.35 g/mol
LogP2.66
Rot. Bonds6

About 4-(oxolan-2-yl)-1-propan-2-ylsulfanylbutan-2-one

4-(oxolan-2-yl)-1-propan-2-ylsulfanylbutan-2-one (PubChem CID 65167162) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is 4-(oxolan-2-yl)-1-propan-2-ylsulfanylbutan-2-one.

Molecular Properties

Compound Name4-(oxolan-2-yl)-1-propan-2-ylsulfanylbutan-2-one
PubChem CID65167162
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Name4-(oxolan-2-yl)-1-propan-2-ylsulfanylbutan-2-one
SMILESCC(C)SCC(=O)CCC1CCCO1
InChIInChI=1S/C11H20O2S/c1-9(2)14-8-10(12)5-6-11-4-3-7-13-11/h9,11H,3-8H2,1-2H3
InChIKeyDRSFUAHGEKLNEI-UHFFFAOYSA-N
XLogP2.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(oxolan-2-yl)-1-propan-2-ylsulfanylbutan-2-one?
The IUPAC name of 4-(oxolan-2-yl)-1-propan-2-ylsulfanylbutan-2-one (CID 65167162) is 4-(oxolan-2-yl)-1-propan-2-ylsulfanylbutan-2-one.
What is the SMILES notation for 4-(oxolan-2-yl)-1-propan-2-ylsulfanylbutan-2-one?
The canonical SMILES for 4-(oxolan-2-yl)-1-propan-2-ylsulfanylbutan-2-one is CC(C)SCC(=O)CCC1CCCO1.
What is the InChIKey of 4-(oxolan-2-yl)-1-propan-2-ylsulfanylbutan-2-one?
The InChIKey is DRSFUAHGEKLNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S/c1-9(2)14-8-10(12)5-6-11-4-3-7-13-11/h9,11H,3-8H2,1-2H3.
What are the key properties of 4-(oxolan-2-yl)-1-propan-2-ylsulfanylbutan-2-one?
4-(oxolan-2-yl)-1-propan-2-ylsulfanylbutan-2-one has a molecular weight of 216.35 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxolan-2-yl)-1-propan-2-ylsulfanylbutan-2-one is sourced from PubChem (CID 65167162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).