3-ethylphenoxathiine

C14H12OS — CID 10633121

IUPAC3-ethylphenoxathiine
SMILESCCc1ccc2c(c1)Oc1ccccc1S2
InChIInChI=1S/C14H12OS/c1-2-10-7-8-14-12(9-10)15-11-5-3-4-6-13(11)16-14/h3-9H,2H2,1H3
InChIKeyLVTVHKBJJQEETH-UHFFFAOYSA-N
MW228.32 g/mol
LogP4.51
Rot. Bonds1

About 3-ethylphenoxathiine

3-ethylphenoxathiine (PubChem CID 10633121) has the molecular formula C14H12OS and a molecular weight of 228.32 g/mol. Its IUPAC name is 3-ethylphenoxathiine.

Molecular Properties

Compound Name3-ethylphenoxathiine
PubChem CID10633121
Molecular FormulaC14H12OS
Molecular Weight228.32 g/mol
Exact Mass228.06
IUPAC Name3-ethylphenoxathiine
SMILESCCc1ccc2c(c1)Oc1ccccc1S2
InChIInChI=1S/C14H12OS/c1-2-10-7-8-14-12(9-10)15-11-5-3-4-6-13(11)16-14/h3-9H,2H2,1H3
InChIKeyLVTVHKBJJQEETH-UHFFFAOYSA-N
XLogP4.51
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 ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethylphenoxathiine?
The IUPAC name of 3-ethylphenoxathiine (CID 10633121) is 3-ethylphenoxathiine.
What is the SMILES notation for 3-ethylphenoxathiine?
The canonical SMILES for 3-ethylphenoxathiine is CCc1ccc2c(c1)Oc1ccccc1S2.
What is the InChIKey of 3-ethylphenoxathiine?
The InChIKey is LVTVHKBJJQEETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12OS/c1-2-10-7-8-14-12(9-10)15-11-5-3-4-6-13(11)16-14/h3-9H,2H2,1H3.
What are the key properties of 3-ethylphenoxathiine?
3-ethylphenoxathiine has a molecular weight of 228.32 g/mol, XLogP of 4.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylphenoxathiine is sourced from PubChem (CID 10633121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).