4-methylsulfanyl-1-(oxolan-2-yl)butan-2-one

C9H16O2S — CID 65155533

IUPAC4-methylsulfanyl-1-(oxolan-2-yl)butan-2-one
SMILESCSCCC(=O)CC1CCCO1
InChIInChI=1S/C9H16O2S/c1-12-6-4-8(10)7-9-3-2-5-11-9/h9H,2-7H2,1H3
InChIKeyUWUSCKGMUPGRHO-UHFFFAOYSA-N
MW188.29 g/mol
LogP1.88
Rot. Bonds5

About 4-methylsulfanyl-1-(oxolan-2-yl)butan-2-one

4-methylsulfanyl-1-(oxolan-2-yl)butan-2-one (PubChem CID 65155533) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 4-methylsulfanyl-1-(oxolan-2-yl)butan-2-one.

Molecular Properties

Compound Name4-methylsulfanyl-1-(oxolan-2-yl)butan-2-one
PubChem CID65155533
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name4-methylsulfanyl-1-(oxolan-2-yl)butan-2-one
SMILESCSCCC(=O)CC1CCCO1
InChIInChI=1S/C9H16O2S/c1-12-6-4-8(10)7-9-3-2-5-11-9/h9H,2-7H2,1H3
InChIKeyUWUSCKGMUPGRHO-UHFFFAOYSA-N
XLogP1.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-1-(oxolan-2-yl)butan-2-one?
The IUPAC name of 4-methylsulfanyl-1-(oxolan-2-yl)butan-2-one (CID 65155533) is 4-methylsulfanyl-1-(oxolan-2-yl)butan-2-one.
What is the SMILES notation for 4-methylsulfanyl-1-(oxolan-2-yl)butan-2-one?
The canonical SMILES for 4-methylsulfanyl-1-(oxolan-2-yl)butan-2-one is CSCCC(=O)CC1CCCO1.
What is the InChIKey of 4-methylsulfanyl-1-(oxolan-2-yl)butan-2-one?
The InChIKey is UWUSCKGMUPGRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-12-6-4-8(10)7-9-3-2-5-11-9/h9H,2-7H2,1H3.
What are the key properties of 4-methylsulfanyl-1-(oxolan-2-yl)butan-2-one?
4-methylsulfanyl-1-(oxolan-2-yl)butan-2-one has a molecular weight of 188.29 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-1-(oxolan-2-yl)butan-2-one is sourced from PubChem (CID 65155533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).