4a,8a-dihydro-1,4-benzoxathiine

C8H8OS — CID 91182402

IUPAC4a,8a-dihydro-1,4-benzoxathiine
SMILESC1=CC2OC=CSC2C=C1
InChIInChI=1S/C8H8OS/c1-2-4-8-7(3-1)9-5-6-10-8/h1-8H
InChIKeyKWVMWTVBRZSOOX-UHFFFAOYSA-N
MW152.22 g/mol
LogP2.08
Rot. Bonds

About 4a,8a-dihydro-1,4-benzoxathiine

4a,8a-dihydro-1,4-benzoxathiine (PubChem CID 91182402) has the molecular formula C8H8OS and a molecular weight of 152.22 g/mol. Its IUPAC name is 4a,8a-dihydro-1,4-benzoxathiine.

Molecular Properties

Compound Name4a,8a-dihydro-1,4-benzoxathiine
PubChem CID91182402
Molecular FormulaC8H8OS
Molecular Weight152.22 g/mol
Exact Mass152.03
IUPAC Name4a,8a-dihydro-1,4-benzoxathiine
SMILESC1=CC2OC=CSC2C=C1
InChIInChI=1S/C8H8OS/c1-2-4-8-7(3-1)9-5-6-10-8/h1-8H
InChIKeyKWVMWTVBRZSOOX-UHFFFAOYSA-N
XLogP2.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.22
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4a,8a-dihydro-1,4-benzoxathiine?
The IUPAC name of 4a,8a-dihydro-1,4-benzoxathiine (CID 91182402) is 4a,8a-dihydro-1,4-benzoxathiine.
What is the SMILES notation for 4a,8a-dihydro-1,4-benzoxathiine?
The canonical SMILES for 4a,8a-dihydro-1,4-benzoxathiine is C1=CC2OC=CSC2C=C1.
What is the InChIKey of 4a,8a-dihydro-1,4-benzoxathiine?
The InChIKey is KWVMWTVBRZSOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8OS/c1-2-4-8-7(3-1)9-5-6-10-8/h1-8H.
What are the key properties of 4a,8a-dihydro-1,4-benzoxathiine?
4a,8a-dihydro-1,4-benzoxathiine has a molecular weight of 152.22 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 4a,8a-dihydro-1,4-benzoxathiine is sourced from PubChem (CID 91182402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).