2-methyl-1,4-oxathiine

C5H6OS — CID 20542957

IUPAC2-methyl-1,4-oxathiine
SMILESCC1=CSC=CO1
InChIInChI=1S/C5H6OS/c1-5-4-7-3-2-6-5/h2-4H,1H3
InChIKeyHTEVDZSECIGKBD-UHFFFAOYSA-N
MW114.17 g/mol
LogP2.08
Rot. Bonds

About 2-methyl-1,4-oxathiine

2-methyl-1,4-oxathiine (PubChem CID 20542957) has the molecular formula C5H6OS and a molecular weight of 114.17 g/mol. Its IUPAC name is 2-methyl-1,4-oxathiine.

Molecular Properties

Compound Name2-methyl-1,4-oxathiine
PubChem CID20542957
Molecular FormulaC5H6OS
Molecular Weight114.17 g/mol
Exact Mass114.01
IUPAC Name2-methyl-1,4-oxathiine
SMILESCC1=CSC=CO1
InChIInChI=1S/C5H6OS/c1-5-4-7-3-2-6-5/h2-4H,1H3
InChIKeyHTEVDZSECIGKBD-UHFFFAOYSA-N
XLogP2.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.17
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,4-oxathiine?
The IUPAC name of 2-methyl-1,4-oxathiine (CID 20542957) is 2-methyl-1,4-oxathiine.
What is the SMILES notation for 2-methyl-1,4-oxathiine?
The canonical SMILES for 2-methyl-1,4-oxathiine is CC1=CSC=CO1.
What is the InChIKey of 2-methyl-1,4-oxathiine?
The InChIKey is HTEVDZSECIGKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6OS/c1-5-4-7-3-2-6-5/h2-4H,1H3.
What are the key properties of 2-methyl-1,4-oxathiine?
2-methyl-1,4-oxathiine has a molecular weight of 114.17 g/mol, XLogP of 2.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,4-oxathiine is sourced from PubChem (CID 20542957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).