6-phenyl-2,3-dihydro-1,4-benzoxathiine

C14H12OS — CID 10988009

IUPAC6-phenyl-2,3-dihydro-1,4-benzoxathiine
SMILESc1ccc(-c2ccc3c(c2)SCCO3)cc1
InChIInChI=1S/C14H12OS/c1-2-4-11(5-3-1)12-6-7-13-14(10-12)16-9-8-15-13/h1-7,10H,8-9H2
InChIKeyHTNGHKZPLKZRMQ-UHFFFAOYSA-N
MW228.32 g/mol
LogP3.84
Rot. Bonds1

About 6-phenyl-2,3-dihydro-1,4-benzoxathiine

6-phenyl-2,3-dihydro-1,4-benzoxathiine (PubChem CID 10988009) has the molecular formula C14H12OS and a molecular weight of 228.32 g/mol. Its IUPAC name is 6-phenyl-2,3-dihydro-1,4-benzoxathiine.

Molecular Properties

Compound Name6-phenyl-2,3-dihydro-1,4-benzoxathiine
PubChem CID10988009
Molecular FormulaC14H12OS
Molecular Weight228.32 g/mol
Exact Mass228.06
IUPAC Name6-phenyl-2,3-dihydro-1,4-benzoxathiine
SMILESc1ccc(-c2ccc3c(c2)SCCO3)cc1
InChIInChI=1S/C14H12OS/c1-2-4-11(5-3-1)12-6-7-13-14(10-12)16-9-8-15-13/h1-7,10H,8-9H2
InChIKeyHTNGHKZPLKZRMQ-UHFFFAOYSA-N
XLogP3.84
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 ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-2,3-dihydro-1,4-benzoxathiine?
The IUPAC name of 6-phenyl-2,3-dihydro-1,4-benzoxathiine (CID 10988009) is 6-phenyl-2,3-dihydro-1,4-benzoxathiine.
What is the SMILES notation for 6-phenyl-2,3-dihydro-1,4-benzoxathiine?
The canonical SMILES for 6-phenyl-2,3-dihydro-1,4-benzoxathiine is c1ccc(-c2ccc3c(c2)SCCO3)cc1.
What is the InChIKey of 6-phenyl-2,3-dihydro-1,4-benzoxathiine?
The InChIKey is HTNGHKZPLKZRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12OS/c1-2-4-11(5-3-1)12-6-7-13-14(10-12)16-9-8-15-13/h1-7,10H,8-9H2.
What are the key properties of 6-phenyl-2,3-dihydro-1,4-benzoxathiine?
6-phenyl-2,3-dihydro-1,4-benzoxathiine has a molecular weight of 228.32 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-2,3-dihydro-1,4-benzoxathiine is sourced from PubChem (CID 10988009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).