2,4-dimethylthiane 1-oxide

C7H14OS — CID 130381780

IUPAC2,4-dimethylthiane 1-oxide
SMILESCC1CCS(=O)C(C)C1
InChIInChI=1S/C7H14OS/c1-6-3-4-9(8)7(2)5-6/h6-7H,3-5H2,1-2H3
InChIKeyZTJHOKVCNZOLPA-UHFFFAOYSA-N
MW146.25 g/mol
LogP1.55
Rot. Bonds

About 2,4-dimethylthiane 1-oxide

2,4-dimethylthiane 1-oxide (PubChem CID 130381780) has the molecular formula C7H14OS and a molecular weight of 146.25 g/mol. Its IUPAC name is 2,4-dimethylthiane 1-oxide.

Molecular Properties

Compound Name2,4-dimethylthiane 1-oxide
PubChem CID130381780
Molecular FormulaC7H14OS
Molecular Weight146.25 g/mol
Exact Mass146.08
IUPAC Name2,4-dimethylthiane 1-oxide
SMILESCC1CCS(=O)C(C)C1
InChIInChI=1S/C7H14OS/c1-6-3-4-9(8)7(2)5-6/h6-7H,3-5H2,1-2H3
InChIKeyZTJHOKVCNZOLPA-UHFFFAOYSA-N
XLogP1.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.25
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylthiane 1-oxide?
The IUPAC name of 2,4-dimethylthiane 1-oxide (CID 130381780) is 2,4-dimethylthiane 1-oxide.
What is the SMILES notation for 2,4-dimethylthiane 1-oxide?
The canonical SMILES for 2,4-dimethylthiane 1-oxide is CC1CCS(=O)C(C)C1.
What is the InChIKey of 2,4-dimethylthiane 1-oxide?
The InChIKey is ZTJHOKVCNZOLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS/c1-6-3-4-9(8)7(2)5-6/h6-7H,3-5H2,1-2H3.
What are the key properties of 2,4-dimethylthiane 1-oxide?
2,4-dimethylthiane 1-oxide has a molecular weight of 146.25 g/mol, XLogP of 1.55, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylthiane 1-oxide is sourced from PubChem (CID 130381780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).