2-methyl-4a,10a-dihydrophenoxathiine

C13H12OS — CID 20829627

IUPAC2-methyl-4a,10a-dihydrophenoxathiine
SMILESCC1=CC2Sc3ccccc3OC2C=C1
InChIInChI=1S/C13H12OS/c1-9-6-7-11-13(8-9)15-12-5-3-2-4-10(12)14-11/h2-8,11,13H,1H3
InChIKeyLISMQSMODJTEAI-UHFFFAOYSA-N
MW216.31 g/mol
LogP3.42
Rot. Bonds

About 2-methyl-4a,10a-dihydrophenoxathiine

2-methyl-4a,10a-dihydrophenoxathiine (PubChem CID 20829627) has the molecular formula C13H12OS and a molecular weight of 216.31 g/mol. Its IUPAC name is 2-methyl-4a,10a-dihydrophenoxathiine.

Molecular Properties

Compound Name2-methyl-4a,10a-dihydrophenoxathiine
PubChem CID20829627
Molecular FormulaC13H12OS
Molecular Weight216.31 g/mol
Exact Mass216.06
IUPAC Name2-methyl-4a,10a-dihydrophenoxathiine
SMILESCC1=CC2Sc3ccccc3OC2C=C1
InChIInChI=1S/C13H12OS/c1-9-6-7-11-13(8-9)15-12-5-3-2-4-10(12)14-11/h2-8,11,13H,1H3
InChIKeyLISMQSMODJTEAI-UHFFFAOYSA-N
XLogP3.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4a,10a-dihydrophenoxathiine?
The IUPAC name of 2-methyl-4a,10a-dihydrophenoxathiine (CID 20829627) is 2-methyl-4a,10a-dihydrophenoxathiine.
What is the SMILES notation for 2-methyl-4a,10a-dihydrophenoxathiine?
The canonical SMILES for 2-methyl-4a,10a-dihydrophenoxathiine is CC1=CC2Sc3ccccc3OC2C=C1.
What is the InChIKey of 2-methyl-4a,10a-dihydrophenoxathiine?
The InChIKey is LISMQSMODJTEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12OS/c1-9-6-7-11-13(8-9)15-12-5-3-2-4-10(12)14-11/h2-8,11,13H,1H3.
What are the key properties of 2-methyl-4a,10a-dihydrophenoxathiine?
2-methyl-4a,10a-dihydrophenoxathiine has a molecular weight of 216.31 g/mol, XLogP of 3.42, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4a,10a-dihydrophenoxathiine is sourced from PubChem (CID 20829627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).