1,4-dimethylphenoxathiine

C14H12OS — CID 615069

IUPAC1,4-dimethylphenoxathiine
SMILESCc1ccc(C)c2c1Oc1ccccc1S2
InChIInChI=1S/C14H12OS/c1-9-7-8-10(2)14-13(9)15-11-5-3-4-6-12(11)16-14/h3-8H,1-2H3
InChIKeyIMHFQDLQGYNVCK-UHFFFAOYSA-N
MW228.32 g/mol
LogP4.56
Rot. Bonds

About 1,4-dimethylphenoxathiine

1,4-dimethylphenoxathiine (PubChem CID 615069) has the molecular formula C14H12OS and a molecular weight of 228.32 g/mol. Its IUPAC name is 1,4-dimethylphenoxathiine.

Molecular Properties

Compound Name1,4-dimethylphenoxathiine
PubChem CID615069
Molecular FormulaC14H12OS
Molecular Weight228.32 g/mol
Exact Mass228.06
IUPAC Name1,4-dimethylphenoxathiine
SMILESCc1ccc(C)c2c1Oc1ccccc1S2
InChIInChI=1S/C14H12OS/c1-9-7-8-10(2)14-13(9)15-11-5-3-4-6-12(11)16-14/h3-8H,1-2H3
InChIKeyIMHFQDLQGYNVCK-UHFFFAOYSA-N
XLogP4.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylphenoxathiine?
The IUPAC name of 1,4-dimethylphenoxathiine (CID 615069) is 1,4-dimethylphenoxathiine.
What is the SMILES notation for 1,4-dimethylphenoxathiine?
The canonical SMILES for 1,4-dimethylphenoxathiine is Cc1ccc(C)c2c1Oc1ccccc1S2.
What is the InChIKey of 1,4-dimethylphenoxathiine?
The InChIKey is IMHFQDLQGYNVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12OS/c1-9-7-8-10(2)14-13(9)15-11-5-3-4-6-12(11)16-14/h3-8H,1-2H3.
What are the key properties of 1,4-dimethylphenoxathiine?
1,4-dimethylphenoxathiine has a molecular weight of 228.32 g/mol, XLogP of 4.56, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylphenoxathiine is sourced from PubChem (CID 615069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).