4-methylidene-1,3-benzoxathiine

C9H8OS — CID 122417043

IUPAC4-methylidene-1,3-benzoxathiine
SMILESC=C1SCOc2ccccc21
InChIInChI=1S/C9H8OS/c1-7-8-4-2-3-5-9(8)10-6-11-7/h2-5H,1,6H2
InChIKeyQQRJZRDITKQTID-UHFFFAOYSA-N
MW164.23 g/mol
LogP2.74
Rot. Bonds

About 4-methylidene-1,3-benzoxathiine

4-methylidene-1,3-benzoxathiine (PubChem CID 122417043) has the molecular formula C9H8OS and a molecular weight of 164.23 g/mol. Its IUPAC name is 4-methylidene-1,3-benzoxathiine.

Molecular Properties

Compound Name4-methylidene-1,3-benzoxathiine
PubChem CID122417043
Molecular FormulaC9H8OS
Molecular Weight164.23 g/mol
Exact Mass164.03
IUPAC Name4-methylidene-1,3-benzoxathiine
SMILESC=C1SCOc2ccccc21
InChIInChI=1S/C9H8OS/c1-7-8-4-2-3-5-9(8)10-6-11-7/h2-5H,1,6H2
InChIKeyQQRJZRDITKQTID-UHFFFAOYSA-N
XLogP2.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methylidene-1,3-benzoxathiine?
The IUPAC name of 4-methylidene-1,3-benzoxathiine (CID 122417043) is 4-methylidene-1,3-benzoxathiine.
What is the SMILES notation for 4-methylidene-1,3-benzoxathiine?
The canonical SMILES for 4-methylidene-1,3-benzoxathiine is C=C1SCOc2ccccc21.
What is the InChIKey of 4-methylidene-1,3-benzoxathiine?
The InChIKey is QQRJZRDITKQTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8OS/c1-7-8-4-2-3-5-9(8)10-6-11-7/h2-5H,1,6H2.
What are the key properties of 4-methylidene-1,3-benzoxathiine?
4-methylidene-1,3-benzoxathiine has a molecular weight of 164.23 g/mol, XLogP of 2.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-1,3-benzoxathiine is sourced from PubChem (CID 122417043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).