4-(oxan-4-ylmethylsulfinylmethyl)oxane

C12H22O3S — CID 172567531

IUPAC4-(oxan-4-ylmethylsulfinylmethyl)oxane
SMILESO=S(CC1CCOCC1)CC1CCOCC1
InChIInChI=1S/C12H22O3S/c13-16(9-11-1-5-14-6-2-11)10-12-3-7-15-8-4-12/h11-12H,1-10H2
InChIKeyOJRWOZMVAKEGQC-UHFFFAOYSA-N
MW246.37 g/mol
LogP1.59
Rot. Bonds4

About 4-(oxan-4-ylmethylsulfinylmethyl)oxane

4-(oxan-4-ylmethylsulfinylmethyl)oxane (PubChem CID 172567531) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is 4-(oxan-4-ylmethylsulfinylmethyl)oxane.

Molecular Properties

Compound Name4-(oxan-4-ylmethylsulfinylmethyl)oxane
PubChem CID172567531
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name4-(oxan-4-ylmethylsulfinylmethyl)oxane
SMILESO=S(CC1CCOCC1)CC1CCOCC1
InChIInChI=1S/C12H22O3S/c13-16(9-11-1-5-14-6-2-11)10-12-3-7-15-8-4-12/h11-12H,1-10H2
InChIKeyOJRWOZMVAKEGQC-UHFFFAOYSA-N
XLogP1.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(oxan-4-ylmethylsulfinylmethyl)oxane?
The IUPAC name of 4-(oxan-4-ylmethylsulfinylmethyl)oxane (CID 172567531) is 4-(oxan-4-ylmethylsulfinylmethyl)oxane.
What is the SMILES notation for 4-(oxan-4-ylmethylsulfinylmethyl)oxane?
The canonical SMILES for 4-(oxan-4-ylmethylsulfinylmethyl)oxane is O=S(CC1CCOCC1)CC1CCOCC1.
What is the InChIKey of 4-(oxan-4-ylmethylsulfinylmethyl)oxane?
The InChIKey is OJRWOZMVAKEGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c13-16(9-11-1-5-14-6-2-11)10-12-3-7-15-8-4-12/h11-12H,1-10H2.
What are the key properties of 4-(oxan-4-ylmethylsulfinylmethyl)oxane?
4-(oxan-4-ylmethylsulfinylmethyl)oxane has a molecular weight of 246.37 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-4-ylmethylsulfinylmethyl)oxane is sourced from PubChem (CID 172567531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).