3-methyloxane;3-methylthiane;3-methylthiane 1,1-dioxide;3-methylthiane 1-oxide

C24H48O4S3 — CID 162226509

IUPAC3-methyloxane;3-methylthiane;3-methylthiane 1,1-dioxide;3-methylthiane 1-oxide
SMILESCC1CCCOC1.CC1CCCS(=O)(=O)C1.CC1CCCS(=O)C1.CC1CCCSC1
InChIInChI=1S/C6H12O2S.C6H12OS.C6H12O.C6H12S/c1-6-3-2-4-9(7,8)5-6;1-6-3-2-4-8(7)5-6;2*1-6-3-2-4-7-5-6/h6H,2-5H2,1H3;6H,2-5H2,1H3;2*6H,2-5H2,1H3
InChIKeyZUVLQZVSPVNMJW-UHFFFAOYSA-N
MW496.85 g/mol
LogP5.58
Rot. Bonds

About 3-methyloxane;3-methylthiane;3-methylthiane 1,1-dioxide;3-methylthiane 1-oxide

3-methyloxane;3-methylthiane;3-methylthiane 1,1-dioxide;3-methylthiane 1-oxide (PubChem CID 162226509) has the molecular formula C24H48O4S3 and a molecular weight of 496.85 g/mol. Its IUPAC name is 3-methyloxane;3-methylthiane;3-methylthiane 1,1-dioxide;3-methylthiane 1-oxide.

Molecular Properties

Compound Name3-methyloxane;3-methylthiane;3-methylthiane 1,1-dioxide;3-methylthiane 1-oxide
PubChem CID162226509
Molecular FormulaC24H48O4S3
Molecular Weight496.85 g/mol
Exact Mass496.27
IUPAC Name3-methyloxane;3-methylthiane;3-methylthiane 1,1-dioxide;3-methylthiane 1-oxide
SMILESCC1CCCOC1.CC1CCCS(=O)(=O)C1.CC1CCCS(=O)C1.CC1CCCSC1
InChIInChI=1S/C6H12O2S.C6H12OS.C6H12O.C6H12S/c1-6-3-2-4-9(7,8)5-6;1-6-3-2-4-8(7)5-6;2*1-6-3-2-4-7-5-6/h6H,2-5H2,1H3;6H,2-5H2,1H3;2*6H,2-5H2,1H3
InChIKeyZUVLQZVSPVNMJW-UHFFFAOYSA-N
XLogP5.58
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.85
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyloxane;3-methylthiane;3-methylthiane 1,1-dioxide;3-methylthiane 1-oxide?
The IUPAC name of 3-methyloxane;3-methylthiane;3-methylthiane 1,1-dioxide;3-methylthiane 1-oxide (CID 162226509) is 3-methyloxane;3-methylthiane;3-methylthiane 1,1-dioxide;3-methylthiane 1-oxide.
What is the SMILES notation for 3-methyloxane;3-methylthiane;3-methylthiane 1,1-dioxide;3-methylthiane 1-oxide?
The canonical SMILES for 3-methyloxane;3-methylthiane;3-methylthiane 1,1-dioxide;3-methylthiane 1-oxide is CC1CCCOC1.CC1CCCS(=O)(=O)C1.CC1CCCS(=O)C1.CC1CCCSC1.
What is the InChIKey of 3-methyloxane;3-methylthiane;3-methylthiane 1,1-dioxide;3-methylthiane 1-oxide?
The InChIKey is ZUVLQZVSPVNMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S.C6H12OS.C6H12O.C6H12S/c1-6-3-2-4-9(7,8)5-6;1-6-3-2-4-8(7)5-6;2*1-6-3-2-4-7-5-6/h6H,2-5H2,1H3;6H,2-5H2,1H3;2*6H,2-5H2,1H3.
What are the key properties of 3-methyloxane;3-methylthiane;3-methylthiane 1,1-dioxide;3-methylthiane 1-oxide?
3-methyloxane;3-methylthiane;3-methylthiane 1,1-dioxide;3-methylthiane 1-oxide has a molecular weight of 496.85 g/mol, XLogP of 5.58, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyloxane;3-methylthiane;3-methylthiane 1,1-dioxide;3-methylthiane 1-oxide is sourced from PubChem (CID 162226509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).