6-(methylsulfanylmethyl)oxan-2-one

C7H12O2S — CID 132551219

IUPAC6-(methylsulfanylmethyl)oxan-2-one
SMILESCSCC1CCCC(=O)O1
InChIInChI=1S/C7H12O2S/c1-10-5-6-3-2-4-7(8)9-6/h6H,2-5H2,1H3
InChIKeyPNOXOSMWECVHGR-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.45
Rot. Bonds2

About 6-(methylsulfanylmethyl)oxan-2-one

6-(methylsulfanylmethyl)oxan-2-one (PubChem CID 132551219) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is 6-(methylsulfanylmethyl)oxan-2-one.

Molecular Properties

Compound Name6-(methylsulfanylmethyl)oxan-2-one
PubChem CID132551219
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Name6-(methylsulfanylmethyl)oxan-2-one
SMILESCSCC1CCCC(=O)O1
InChIInChI=1S/C7H12O2S/c1-10-5-6-3-2-4-7(8)9-6/h6H,2-5H2,1H3
InChIKeyPNOXOSMWECVHGR-UHFFFAOYSA-N
XLogP1.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(methylsulfanylmethyl)oxan-2-one?
The IUPAC name of 6-(methylsulfanylmethyl)oxan-2-one (CID 132551219) is 6-(methylsulfanylmethyl)oxan-2-one.
What is the SMILES notation for 6-(methylsulfanylmethyl)oxan-2-one?
The canonical SMILES for 6-(methylsulfanylmethyl)oxan-2-one is CSCC1CCCC(=O)O1.
What is the InChIKey of 6-(methylsulfanylmethyl)oxan-2-one?
The InChIKey is PNOXOSMWECVHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-10-5-6-3-2-4-7(8)9-6/h6H,2-5H2,1H3.
What are the key properties of 6-(methylsulfanylmethyl)oxan-2-one?
6-(methylsulfanylmethyl)oxan-2-one has a molecular weight of 160.24 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methylsulfanylmethyl)oxan-2-one is sourced from PubChem (CID 132551219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).