2-methylsulfanyl-5-propan-2-yloxan-4-one

C9H16O2S — CID 91590346

IUPAC2-methylsulfanyl-5-propan-2-yloxan-4-one
SMILESCSC1CC(=O)C(C(C)C)CO1
InChIInChI=1S/C9H16O2S/c1-6(2)7-5-11-9(12-3)4-8(7)10/h6-7,9H,4-5H2,1-3H3
InChIKeyRRIUVSLLUHVSIP-UHFFFAOYSA-N
MW188.29 g/mol
LogP1.94
Rot. Bonds2

About 2-methylsulfanyl-5-propan-2-yloxan-4-one

2-methylsulfanyl-5-propan-2-yloxan-4-one (PubChem CID 91590346) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 2-methylsulfanyl-5-propan-2-yloxan-4-one.

Molecular Properties

Compound Name2-methylsulfanyl-5-propan-2-yloxan-4-one
PubChem CID91590346
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name2-methylsulfanyl-5-propan-2-yloxan-4-one
SMILESCSC1CC(=O)C(C(C)C)CO1
InChIInChI=1S/C9H16O2S/c1-6(2)7-5-11-9(12-3)4-8(7)10/h6-7,9H,4-5H2,1-3H3
InChIKeyRRIUVSLLUHVSIP-UHFFFAOYSA-N
XLogP1.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-propan-2-yloxan-4-one?
The IUPAC name of 2-methylsulfanyl-5-propan-2-yloxan-4-one (CID 91590346) is 2-methylsulfanyl-5-propan-2-yloxan-4-one.
What is the SMILES notation for 2-methylsulfanyl-5-propan-2-yloxan-4-one?
The canonical SMILES for 2-methylsulfanyl-5-propan-2-yloxan-4-one is CSC1CC(=O)C(C(C)C)CO1.
What is the InChIKey of 2-methylsulfanyl-5-propan-2-yloxan-4-one?
The InChIKey is RRIUVSLLUHVSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-6(2)7-5-11-9(12-3)4-8(7)10/h6-7,9H,4-5H2,1-3H3.
What are the key properties of 2-methylsulfanyl-5-propan-2-yloxan-4-one?
2-methylsulfanyl-5-propan-2-yloxan-4-one has a molecular weight of 188.29 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-propan-2-yloxan-4-one is sourced from PubChem (CID 91590346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).