ethane;oxane;thiane 1,1-dioxide;thiane 1-oxide

C19H42O4S2 — CID 144745241

IUPACethane;oxane;thiane 1,1-dioxide;thiane 1-oxide
SMILESC1CCOCC1.CC.CC.O=S1(=O)CCCCC1.O=S1CCCCC1
InChIInChI=1S/C5H10O2S.C5H10OS.C5H10O.2C2H6/c6-8(7)4-2-1-3-5-8;6-7-4-2-1-3-5-7;1-2-4-6-5-3-1;2*1-2/h1-5H2;1-5H2;1-5H2;2*1-2H3
InChIKeyZZQAPEPHFMXZSW-UHFFFAOYSA-N
MW398.68 g/mol
LogP4.74
Rot. Bonds

About ethane;oxane;thiane 1,1-dioxide;thiane 1-oxide

ethane;oxane;thiane 1,1-dioxide;thiane 1-oxide (PubChem CID 144745241) has the molecular formula C19H42O4S2 and a molecular weight of 398.68 g/mol. Its IUPAC name is ethane;oxane;thiane 1,1-dioxide;thiane 1-oxide.

Molecular Properties

Compound Nameethane;oxane;thiane 1,1-dioxide;thiane 1-oxide
PubChem CID144745241
Molecular FormulaC19H42O4S2
Molecular Weight398.68 g/mol
Exact Mass398.25
IUPAC Nameethane;oxane;thiane 1,1-dioxide;thiane 1-oxide
SMILESC1CCOCC1.CC.CC.O=S1(=O)CCCCC1.O=S1CCCCC1
InChIInChI=1S/C5H10O2S.C5H10OS.C5H10O.2C2H6/c6-8(7)4-2-1-3-5-8;6-7-4-2-1-3-5-7;1-2-4-6-5-3-1;2*1-2/h1-5H2;1-5H2;1-5H2;2*1-2H3
InChIKeyZZQAPEPHFMXZSW-UHFFFAOYSA-N
XLogP4.74
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.68
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;oxane;thiane 1,1-dioxide;thiane 1-oxide?
The IUPAC name of ethane;oxane;thiane 1,1-dioxide;thiane 1-oxide (CID 144745241) is ethane;oxane;thiane 1,1-dioxide;thiane 1-oxide.
What is the SMILES notation for ethane;oxane;thiane 1,1-dioxide;thiane 1-oxide?
The canonical SMILES for ethane;oxane;thiane 1,1-dioxide;thiane 1-oxide is C1CCOCC1.CC.CC.O=S1(=O)CCCCC1.O=S1CCCCC1.
What is the InChIKey of ethane;oxane;thiane 1,1-dioxide;thiane 1-oxide?
The InChIKey is ZZQAPEPHFMXZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2S.C5H10OS.C5H10O.2C2H6/c6-8(7)4-2-1-3-5-8;6-7-4-2-1-3-5-7;1-2-4-6-5-3-1;2*1-2/h1-5H2;1-5H2;1-5H2;2*1-2H3.
What are the key properties of ethane;oxane;thiane 1,1-dioxide;thiane 1-oxide?
ethane;oxane;thiane 1,1-dioxide;thiane 1-oxide has a molecular weight of 398.68 g/mol, XLogP of 4.74, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;oxane;thiane 1,1-dioxide;thiane 1-oxide is sourced from PubChem (CID 144745241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).