3-methyl-1-(1,4-oxathian-2-yl)pentan-1-one

C10H18O2S — CID 79965350

IUPAC3-methyl-1-(1,4-oxathian-2-yl)pentan-1-one
SMILESCCC(C)CC(=O)C1CSCCO1
InChIInChI=1S/C10H18O2S/c1-3-8(2)6-9(11)10-7-13-5-4-12-10/h8,10H,3-7H2,1-2H3
InChIKeyRIEHYBPCWVOVOV-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.12
Rot. Bonds4

About 3-methyl-1-(1,4-oxathian-2-yl)pentan-1-one

3-methyl-1-(1,4-oxathian-2-yl)pentan-1-one (PubChem CID 79965350) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is 3-methyl-1-(1,4-oxathian-2-yl)pentan-1-one.

Molecular Properties

Compound Name3-methyl-1-(1,4-oxathian-2-yl)pentan-1-one
PubChem CID79965350
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Name3-methyl-1-(1,4-oxathian-2-yl)pentan-1-one
SMILESCCC(C)CC(=O)C1CSCCO1
InChIInChI=1S/C10H18O2S/c1-3-8(2)6-9(11)10-7-13-5-4-12-10/h8,10H,3-7H2,1-2H3
InChIKeyRIEHYBPCWVOVOV-UHFFFAOYSA-N
XLogP2.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1,4-oxathian-2-yl)pentan-1-one?
The IUPAC name of 3-methyl-1-(1,4-oxathian-2-yl)pentan-1-one (CID 79965350) is 3-methyl-1-(1,4-oxathian-2-yl)pentan-1-one.
What is the SMILES notation for 3-methyl-1-(1,4-oxathian-2-yl)pentan-1-one?
The canonical SMILES for 3-methyl-1-(1,4-oxathian-2-yl)pentan-1-one is CCC(C)CC(=O)C1CSCCO1.
What is the InChIKey of 3-methyl-1-(1,4-oxathian-2-yl)pentan-1-one?
The InChIKey is RIEHYBPCWVOVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-3-8(2)6-9(11)10-7-13-5-4-12-10/h8,10H,3-7H2,1-2H3.
What are the key properties of 3-methyl-1-(1,4-oxathian-2-yl)pentan-1-one?
3-methyl-1-(1,4-oxathian-2-yl)pentan-1-one has a molecular weight of 202.32 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1,4-oxathian-2-yl)pentan-1-one is sourced from PubChem (CID 79965350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).