4-methylthiane 1-oxide

C6H12OS — CID 544095

IUPAC4-methylthiane 1-oxide
SMILESCC1CCS(=O)CC1
InChIInChI=1S/C6H12OS/c1-6-2-4-8(7)5-3-6/h6H,2-5H2,1H3
InChIKeyJMEPTQIVALKSSB-UHFFFAOYSA-N
MW132.23 g/mol
LogP1.16
Rot. Bonds

About 4-methylthiane 1-oxide

4-methylthiane 1-oxide (PubChem CID 544095) has the molecular formula C6H12OS and a molecular weight of 132.23 g/mol. Its IUPAC name is 4-methylthiane 1-oxide.

Molecular Properties

Compound Name4-methylthiane 1-oxide
PubChem CID544095
Molecular FormulaC6H12OS
Molecular Weight132.23 g/mol
Exact Mass132.06
IUPAC Name4-methylthiane 1-oxide
SMILESCC1CCS(=O)CC1
InChIInChI=1S/C6H12OS/c1-6-2-4-8(7)5-3-6/h6H,2-5H2,1H3
InChIKeyJMEPTQIVALKSSB-UHFFFAOYSA-N
XLogP1.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.23
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-methylthiane 1-oxide?
The IUPAC name of 4-methylthiane 1-oxide (CID 544095) is 4-methylthiane 1-oxide.
What is the SMILES notation for 4-methylthiane 1-oxide?
The canonical SMILES for 4-methylthiane 1-oxide is CC1CCS(=O)CC1.
What is the InChIKey of 4-methylthiane 1-oxide?
The InChIKey is JMEPTQIVALKSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS/c1-6-2-4-8(7)5-3-6/h6H,2-5H2,1H3.
What are the key properties of 4-methylthiane 1-oxide?
4-methylthiane 1-oxide has a molecular weight of 132.23 g/mol, XLogP of 1.16, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylthiane 1-oxide is sourced from PubChem (CID 544095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).