2-methyl-6-[(4-oxothian-3-yl)methyl]oxan-4-one

C12H18O3S — CID 166955214

IUPAC2-methyl-6-[(4-oxothian-3-yl)methyl]oxan-4-one
SMILESCC1CC(=O)CC(CC2CSCCC2=O)O1
InChIInChI=1S/C12H18O3S/c1-8-4-10(13)6-11(15-8)5-9-7-16-3-2-12(9)14/h8-9,11H,2-7H2,1H3
InChIKeyZZMNBGUXJGNKGX-UHFFFAOYSA-N
MW242.34 g/mol
LogP1.84
Rot. Bonds2

About 2-methyl-6-[(4-oxothian-3-yl)methyl]oxan-4-one

2-methyl-6-[(4-oxothian-3-yl)methyl]oxan-4-one (PubChem CID 166955214) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is 2-methyl-6-[(4-oxothian-3-yl)methyl]oxan-4-one.

Molecular Properties

Compound Name2-methyl-6-[(4-oxothian-3-yl)methyl]oxan-4-one
PubChem CID166955214
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Name2-methyl-6-[(4-oxothian-3-yl)methyl]oxan-4-one
SMILESCC1CC(=O)CC(CC2CSCCC2=O)O1
InChIInChI=1S/C12H18O3S/c1-8-4-10(13)6-11(15-8)5-9-7-16-3-2-12(9)14/h8-9,11H,2-7H2,1H3
InChIKeyZZMNBGUXJGNKGX-UHFFFAOYSA-N
XLogP1.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(4-oxothian-3-yl)methyl]oxan-4-one?
The IUPAC name of 2-methyl-6-[(4-oxothian-3-yl)methyl]oxan-4-one (CID 166955214) is 2-methyl-6-[(4-oxothian-3-yl)methyl]oxan-4-one.
What is the SMILES notation for 2-methyl-6-[(4-oxothian-3-yl)methyl]oxan-4-one?
The canonical SMILES for 2-methyl-6-[(4-oxothian-3-yl)methyl]oxan-4-one is CC1CC(=O)CC(CC2CSCCC2=O)O1.
What is the InChIKey of 2-methyl-6-[(4-oxothian-3-yl)methyl]oxan-4-one?
The InChIKey is ZZMNBGUXJGNKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S/c1-8-4-10(13)6-11(15-8)5-9-7-16-3-2-12(9)14/h8-9,11H,2-7H2,1H3.
What are the key properties of 2-methyl-6-[(4-oxothian-3-yl)methyl]oxan-4-one?
2-methyl-6-[(4-oxothian-3-yl)methyl]oxan-4-one has a molecular weight of 242.34 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(4-oxothian-3-yl)methyl]oxan-4-one is sourced from PubChem (CID 166955214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).