3-methylphenoxathiine 10-oxide

C13H10O2S — CID 10775816

IUPAC3-methylphenoxathiine 10-oxide
SMILESCc1ccc2c(c1)Oc1ccccc1S2=O
InChIInChI=1S/C13H10O2S/c1-9-6-7-13-11(8-9)15-10-4-2-3-5-12(10)16(13)14/h2-8H,1H3
InChIKeyVQVLXQAMBKJBPL-UHFFFAOYSA-N
MW230.29 g/mol
LogP3.27
Rot. Bonds

About 3-methylphenoxathiine 10-oxide

3-methylphenoxathiine 10-oxide (PubChem CID 10775816) has the molecular formula C13H10O2S and a molecular weight of 230.29 g/mol. Its IUPAC name is 3-methylphenoxathiine 10-oxide.

Molecular Properties

Compound Name3-methylphenoxathiine 10-oxide
PubChem CID10775816
Molecular FormulaC13H10O2S
Molecular Weight230.29 g/mol
Exact Mass230.04
IUPAC Name3-methylphenoxathiine 10-oxide
SMILESCc1ccc2c(c1)Oc1ccccc1S2=O
InChIInChI=1S/C13H10O2S/c1-9-6-7-13-11(8-9)15-10-4-2-3-5-12(10)16(13)14/h2-8H,1H3
InChIKeyVQVLXQAMBKJBPL-UHFFFAOYSA-N
XLogP3.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methylphenoxathiine 10-oxide?
The IUPAC name of 3-methylphenoxathiine 10-oxide (CID 10775816) is 3-methylphenoxathiine 10-oxide.
What is the SMILES notation for 3-methylphenoxathiine 10-oxide?
The canonical SMILES for 3-methylphenoxathiine 10-oxide is Cc1ccc2c(c1)Oc1ccccc1S2=O.
What is the InChIKey of 3-methylphenoxathiine 10-oxide?
The InChIKey is VQVLXQAMBKJBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O2S/c1-9-6-7-13-11(8-9)15-10-4-2-3-5-12(10)16(13)14/h2-8H,1H3.
What are the key properties of 3-methylphenoxathiine 10-oxide?
3-methylphenoxathiine 10-oxide has a molecular weight of 230.29 g/mol, XLogP of 3.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylphenoxathiine 10-oxide is sourced from PubChem (CID 10775816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).