3-[6-(oxan-2-yl)thian-3-yl]thiane 1-oxide

C15H26O2S2 — CID 166935086

IUPAC3-[6-(oxan-2-yl)thian-3-yl]thiane 1-oxide
SMILESO=S1CCCC(C2CCC(C3CCCCO3)SC2)C1
InChIInChI=1S/C15H26O2S2/c16-19-9-3-4-13(11-19)12-6-7-15(18-10-12)14-5-1-2-8-17-14/h12-15H,1-11H2
InChIKeyLXVXDNMMACBARP-UHFFFAOYSA-N
MW302.51 g/mol
LogP3.23
Rot. Bonds2

About 3-[6-(oxan-2-yl)thian-3-yl]thiane 1-oxide

3-[6-(oxan-2-yl)thian-3-yl]thiane 1-oxide (PubChem CID 166935086) has the molecular formula C15H26O2S2 and a molecular weight of 302.51 g/mol. Its IUPAC name is 3-[6-(oxan-2-yl)thian-3-yl]thiane 1-oxide.

Molecular Properties

Compound Name3-[6-(oxan-2-yl)thian-3-yl]thiane 1-oxide
PubChem CID166935086
Molecular FormulaC15H26O2S2
Molecular Weight302.51 g/mol
Exact Mass302.14
IUPAC Name3-[6-(oxan-2-yl)thian-3-yl]thiane 1-oxide
SMILESO=S1CCCC(C2CCC(C3CCCCO3)SC2)C1
InChIInChI=1S/C15H26O2S2/c16-19-9-3-4-13(11-19)12-6-7-15(18-10-12)14-5-1-2-8-17-14/h12-15H,1-11H2
InChIKeyLXVXDNMMACBARP-UHFFFAOYSA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.51
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(oxan-2-yl)thian-3-yl]thiane 1-oxide?
The IUPAC name of 3-[6-(oxan-2-yl)thian-3-yl]thiane 1-oxide (CID 166935086) is 3-[6-(oxan-2-yl)thian-3-yl]thiane 1-oxide.
What is the SMILES notation for 3-[6-(oxan-2-yl)thian-3-yl]thiane 1-oxide?
The canonical SMILES for 3-[6-(oxan-2-yl)thian-3-yl]thiane 1-oxide is O=S1CCCC(C2CCC(C3CCCCO3)SC2)C1.
What is the InChIKey of 3-[6-(oxan-2-yl)thian-3-yl]thiane 1-oxide?
The InChIKey is LXVXDNMMACBARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2S2/c16-19-9-3-4-13(11-19)12-6-7-15(18-10-12)14-5-1-2-8-17-14/h12-15H,1-11H2.
What are the key properties of 3-[6-(oxan-2-yl)thian-3-yl]thiane 1-oxide?
3-[6-(oxan-2-yl)thian-3-yl]thiane 1-oxide has a molecular weight of 302.51 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(oxan-2-yl)thian-3-yl]thiane 1-oxide is sourced from PubChem (CID 166935086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).