3-propan-2-yloxythiane 1-oxide

C8H16O2S — CID 58735228

IUPAC3-propan-2-yloxythiane 1-oxide
SMILESCC(C)OC1CCCS(=O)C1
InChIInChI=1S/C8H16O2S/c1-7(2)10-8-4-3-5-11(9)6-8/h7-8H,3-6H2,1-2H3
InChIKeyGZKIUIMEZYUGTI-UHFFFAOYSA-N
MW176.28 g/mol
LogP1.32
Rot. Bonds2

About 3-propan-2-yloxythiane 1-oxide

3-propan-2-yloxythiane 1-oxide (PubChem CID 58735228) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is 3-propan-2-yloxythiane 1-oxide.

Molecular Properties

Compound Name3-propan-2-yloxythiane 1-oxide
PubChem CID58735228
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Name3-propan-2-yloxythiane 1-oxide
SMILESCC(C)OC1CCCS(=O)C1
InChIInChI=1S/C8H16O2S/c1-7(2)10-8-4-3-5-11(9)6-8/h7-8H,3-6H2,1-2H3
InChIKeyGZKIUIMEZYUGTI-UHFFFAOYSA-N
XLogP1.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,3-Oxathiane, 2,2,4,6-tetramethyl-, cis-
CID 141906
2-Methyl-4-propyl-1,3-oxathiane-3-oxide
CID 13808292
2,5-Bis[(butylsulfinyl)methyl]-1,4-dioxane
CID 13087302
2-[[(R)-methylsulfinyl]methyl]oxane
CID 131851862
(2S,3S,4R)-2,3-dimethyl-1,4-oxathiane 4-oxide
CID 134926172
(2S,3S,4S)-2,3-dimethyl-1,4-oxathiane 4-oxide
CID 134926173
2-[[(S)-methylsulfinyl]methyl]oxane
CID 135057507
Bis(tetrahydro-2h-pyran-2-ylmethyl)-sulfoxide
CID 137552849
(2R,5S)-2-methyl-5-[(R)-methylsulfinyl]oxane
CID 13863174
(2S,5R)-2-methyl-5-methylsulfinyloxane
CID 21587764
(3R)-3-methoxythiane 1-oxide
CID 21609943
2,2,4,6-Tetramethyl-1,3-oxathiane
CID 91703038

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yloxythiane 1-oxide?
The IUPAC name of 3-propan-2-yloxythiane 1-oxide (CID 58735228) is 3-propan-2-yloxythiane 1-oxide.
What is the SMILES notation for 3-propan-2-yloxythiane 1-oxide?
The canonical SMILES for 3-propan-2-yloxythiane 1-oxide is CC(C)OC1CCCS(=O)C1.
What is the InChIKey of 3-propan-2-yloxythiane 1-oxide?
The InChIKey is GZKIUIMEZYUGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-7(2)10-8-4-3-5-11(9)6-8/h7-8H,3-6H2,1-2H3.
What are the key properties of 3-propan-2-yloxythiane 1-oxide?
3-propan-2-yloxythiane 1-oxide has a molecular weight of 176.28 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yloxythiane 1-oxide is sourced from PubChem (CID 58735228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).