4-methyl-2-(4-methyloxan-3-yl)thiane 1-oxide

C12H22O2S — CID 167249378

IUPAC4-methyl-2-(4-methyloxan-3-yl)thiane 1-oxide
SMILESCC1CCS(=O)C(C2COCCC2C)C1
InChIInChI=1S/C12H22O2S/c1-9-4-6-15(13)12(7-9)11-8-14-5-3-10(11)2/h9-12H,3-8H2,1-2H3
InChIKeyUVCTVSLFXLPSBX-UHFFFAOYSA-N
MW230.37 g/mol
LogP2.21
Rot. Bonds1

About 4-methyl-2-(4-methyloxan-3-yl)thiane 1-oxide

4-methyl-2-(4-methyloxan-3-yl)thiane 1-oxide (PubChem CID 167249378) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is 4-methyl-2-(4-methyloxan-3-yl)thiane 1-oxide.

Molecular Properties

Compound Name4-methyl-2-(4-methyloxan-3-yl)thiane 1-oxide
PubChem CID167249378
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Name4-methyl-2-(4-methyloxan-3-yl)thiane 1-oxide
SMILESCC1CCS(=O)C(C2COCCC2C)C1
InChIInChI=1S/C12H22O2S/c1-9-4-6-15(13)12(7-9)11-8-14-5-3-10(11)2/h9-12H,3-8H2,1-2H3
InChIKeyUVCTVSLFXLPSBX-UHFFFAOYSA-N
XLogP2.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4-methyloxan-3-yl)thiane 1-oxide?
The IUPAC name of 4-methyl-2-(4-methyloxan-3-yl)thiane 1-oxide (CID 167249378) is 4-methyl-2-(4-methyloxan-3-yl)thiane 1-oxide.
What is the SMILES notation for 4-methyl-2-(4-methyloxan-3-yl)thiane 1-oxide?
The canonical SMILES for 4-methyl-2-(4-methyloxan-3-yl)thiane 1-oxide is CC1CCS(=O)C(C2COCCC2C)C1.
What is the InChIKey of 4-methyl-2-(4-methyloxan-3-yl)thiane 1-oxide?
The InChIKey is UVCTVSLFXLPSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S/c1-9-4-6-15(13)12(7-9)11-8-14-5-3-10(11)2/h9-12H,3-8H2,1-2H3.
What are the key properties of 4-methyl-2-(4-methyloxan-3-yl)thiane 1-oxide?
4-methyl-2-(4-methyloxan-3-yl)thiane 1-oxide has a molecular weight of 230.37 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4-methyloxan-3-yl)thiane 1-oxide is sourced from PubChem (CID 167249378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).