2-methyl-4H-1,3-oxathiine

C5H8OS — CID 59875974

IUPAC2-methyl-4H-1,3-oxathiine
SMILESCC1OC=CCS1
InChIInChI=1S/C5H8OS/c1-5-6-3-2-4-7-5/h2-3,5H,4H2,1H3
InChIKeyVDKVXJJOZXIRQT-UHFFFAOYSA-N
MW116.18 g/mol
LogP1.61
Rot. Bonds

About 2-methyl-4H-1,3-oxathiine

2-methyl-4H-1,3-oxathiine (PubChem CID 59875974) has the molecular formula C5H8OS and a molecular weight of 116.18 g/mol. Its IUPAC name is 2-methyl-4H-1,3-oxathiine.

Molecular Properties

Compound Name2-methyl-4H-1,3-oxathiine
PubChem CID59875974
Molecular FormulaC5H8OS
Molecular Weight116.18 g/mol
Exact Mass116.03
IUPAC Name2-methyl-4H-1,3-oxathiine
SMILESCC1OC=CCS1
InChIInChI=1S/C5H8OS/c1-5-6-3-2-4-7-5/h2-3,5H,4H2,1H3
InChIKeyVDKVXJJOZXIRQT-UHFFFAOYSA-N
XLogP1.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.18
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4H-1,3-oxathiine?
The IUPAC name of 2-methyl-4H-1,3-oxathiine (CID 59875974) is 2-methyl-4H-1,3-oxathiine.
What is the SMILES notation for 2-methyl-4H-1,3-oxathiine?
The canonical SMILES for 2-methyl-4H-1,3-oxathiine is CC1OC=CCS1.
What is the InChIKey of 2-methyl-4H-1,3-oxathiine?
The InChIKey is VDKVXJJOZXIRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8OS/c1-5-6-3-2-4-7-5/h2-3,5H,4H2,1H3.
What are the key properties of 2-methyl-4H-1,3-oxathiine?
2-methyl-4H-1,3-oxathiine has a molecular weight of 116.18 g/mol, XLogP of 1.61, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4H-1,3-oxathiine is sourced from PubChem (CID 59875974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).