4-ethylthiane;4-ethylthiane 1-oxide;4-methyloxane

C20H40O2S2 — CID 143167322

IUPAC4-ethylthiane;4-ethylthiane 1-oxide;4-methyloxane
SMILESCC1CCOCC1.CCC1CCS(=O)CC1.CCC1CCSCC1
InChIInChI=1S/C7H14OS.C7H14S.C6H12O/c1-2-7-3-5-9(8)6-4-7;1-2-7-3-5-8-6-4-7;1-6-2-4-7-5-3-6/h7H,2-6H2,1H3;7H,2-6H2,1H3;6H,2-5H2,1H3
InChIKeyJRNOCXGXXOGCCI-UHFFFAOYSA-N
MW376.67 g/mol
LogP5.53
Rot. Bonds2

About 4-ethylthiane;4-ethylthiane 1-oxide;4-methyloxane

4-ethylthiane;4-ethylthiane 1-oxide;4-methyloxane (PubChem CID 143167322) has the molecular formula C20H40O2S2 and a molecular weight of 376.67 g/mol. Its IUPAC name is 4-ethylthiane;4-ethylthiane 1-oxide;4-methyloxane.

Molecular Properties

Compound Name4-ethylthiane;4-ethylthiane 1-oxide;4-methyloxane
PubChem CID143167322
Molecular FormulaC20H40O2S2
Molecular Weight376.67 g/mol
Exact Mass376.25
IUPAC Name4-ethylthiane;4-ethylthiane 1-oxide;4-methyloxane
SMILESCC1CCOCC1.CCC1CCS(=O)CC1.CCC1CCSCC1
InChIInChI=1S/C7H14OS.C7H14S.C6H12O/c1-2-7-3-5-9(8)6-4-7;1-2-7-3-5-8-6-4-7;1-6-2-4-7-5-3-6/h7H,2-6H2,1H3;7H,2-6H2,1H3;6H,2-5H2,1H3
InChIKeyJRNOCXGXXOGCCI-UHFFFAOYSA-N
XLogP5.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.67
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethane;oxane;thiane 1,1-dioxide;thiane 1-oxide
CID 144745241
Methylcyclohexane;4-methyloxane;4-methylthiane;2-methylthiane 1,1-dioxide
CID 160742504
4-(2,4-Dimethylpentan-3-yl)oxane;4-(2,4-dimethylpentan-3-yl)thiane;4-(2,4-dimethylpentan-3-yl)thiane 1,1-dioxide
CID 161617566
4-(2,4-Dimethylpentan-3-yl)oxane;4-(2,4-dimethylpentan-3-yl)thiane;4-(2,4-dimethylpentan-3-yl)thiane 1,1-dioxide;methane
CID 162001196
Methylcyclohexane;2-methyloxane;2-methylthiane;2-methylthiane 1-oxide
CID 162088940
3-Methyloxane;3-methylthiane;3-methylthiane 1,1-dioxide;3-methylthiane 1-oxide
CID 162226509
4-(Oxan-4-ylmethylsulfinylmethyl)oxane
CID 172567531

Frequently Asked Questions

What is the IUPAC name of 4-ethylthiane;4-ethylthiane 1-oxide;4-methyloxane?
The IUPAC name of 4-ethylthiane;4-ethylthiane 1-oxide;4-methyloxane (CID 143167322) is 4-ethylthiane;4-ethylthiane 1-oxide;4-methyloxane.
What is the SMILES notation for 4-ethylthiane;4-ethylthiane 1-oxide;4-methyloxane?
The canonical SMILES for 4-ethylthiane;4-ethylthiane 1-oxide;4-methyloxane is CC1CCOCC1.CCC1CCS(=O)CC1.CCC1CCSCC1.
What is the InChIKey of 4-ethylthiane;4-ethylthiane 1-oxide;4-methyloxane?
The InChIKey is JRNOCXGXXOGCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS.C7H14S.C6H12O/c1-2-7-3-5-9(8)6-4-7;1-2-7-3-5-8-6-4-7;1-6-2-4-7-5-3-6/h7H,2-6H2,1H3;7H,2-6H2,1H3;6H,2-5H2,1H3.
What are the key properties of 4-ethylthiane;4-ethylthiane 1-oxide;4-methyloxane?
4-ethylthiane;4-ethylthiane 1-oxide;4-methyloxane has a molecular weight of 376.67 g/mol, XLogP of 5.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylthiane;4-ethylthiane 1-oxide;4-methyloxane is sourced from PubChem (CID 143167322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).