2-phenyl-4H-1,3-benzoxathiine

C14H12OS — CID 163919363

IUPAC2-phenyl-4H-1,3-benzoxathiine
SMILESc1ccc(C2Oc3ccccc3CS2)cc1
InChIInChI=1S/C14H12OS/c1-2-6-11(7-3-1)14-15-13-9-5-4-8-12(13)10-16-14/h1-9,14H,10H2
InChIKeyQZBWIYHARVHYCX-UHFFFAOYSA-N
MW228.32 g/mol
LogP4.01
Rot. Bonds1

About 2-phenyl-4H-1,3-benzoxathiine

2-phenyl-4H-1,3-benzoxathiine (PubChem CID 163919363) has the molecular formula C14H12OS and a molecular weight of 228.32 g/mol. Its IUPAC name is 2-phenyl-4H-1,3-benzoxathiine.

Molecular Properties

Compound Name2-phenyl-4H-1,3-benzoxathiine
PubChem CID163919363
Molecular FormulaC14H12OS
Molecular Weight228.32 g/mol
Exact Mass228.06
IUPAC Name2-phenyl-4H-1,3-benzoxathiine
SMILESc1ccc(C2Oc3ccccc3CS2)cc1
InChIInChI=1S/C14H12OS/c1-2-6-11(7-3-1)14-15-13-9-5-4-8-12(13)10-16-14/h1-9,14H,10H2
InChIKeyQZBWIYHARVHYCX-UHFFFAOYSA-N
XLogP4.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

CID 7107
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CID 9211
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CID 19890
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CID 94156
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CID 15331838
CID 15331838
CID 3056931
CID 3056931
CID 136319
CID 136319
CID 46231935
CID 46231935
CID 46935147
CID 46935147
CID 500472
CID 500472
CID 300362
CID 300362

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4H-1,3-benzoxathiine?
The IUPAC name of 2-phenyl-4H-1,3-benzoxathiine (CID 163919363) is 2-phenyl-4H-1,3-benzoxathiine.
What is the SMILES notation for 2-phenyl-4H-1,3-benzoxathiine?
The canonical SMILES for 2-phenyl-4H-1,3-benzoxathiine is c1ccc(C2Oc3ccccc3CS2)cc1.
What is the InChIKey of 2-phenyl-4H-1,3-benzoxathiine?
The InChIKey is QZBWIYHARVHYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12OS/c1-2-6-11(7-3-1)14-15-13-9-5-4-8-12(13)10-16-14/h1-9,14H,10H2.
What are the key properties of 2-phenyl-4H-1,3-benzoxathiine?
2-phenyl-4H-1,3-benzoxathiine has a molecular weight of 228.32 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4H-1,3-benzoxathiine is sourced from PubChem (CID 163919363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).