2,3-dimethyl-1,4-benzoxathiine

C10H10OS — CID 166787932

IUPAC2,3-dimethyl-1,4-benzoxathiine
SMILESCC1=C(C)Sc2ccccc2O1
InChIInChI=1S/C10H10OS/c1-7-8(2)12-10-6-4-3-5-9(10)11-7/h3-6H,1-2H3
InChIKeyYDYPDPKCJVSPHP-UHFFFAOYSA-N
MW178.26 g/mol
LogP3.42
Rot. Bonds

About 2,3-dimethyl-1,4-benzoxathiine

2,3-dimethyl-1,4-benzoxathiine (PubChem CID 166787932) has the molecular formula C10H10OS and a molecular weight of 178.26 g/mol. Its IUPAC name is 2,3-dimethyl-1,4-benzoxathiine.

Molecular Properties

Compound Name2,3-dimethyl-1,4-benzoxathiine
PubChem CID166787932
Molecular FormulaC10H10OS
Molecular Weight178.26 g/mol
Exact Mass178.05
IUPAC Name2,3-dimethyl-1,4-benzoxathiine
SMILESCC1=C(C)Sc2ccccc2O1
InChIInChI=1S/C10H10OS/c1-7-8(2)12-10-6-4-3-5-9(10)11-7/h3-6H,1-2H3
InChIKeyYDYPDPKCJVSPHP-UHFFFAOYSA-N
XLogP3.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1,4-benzoxathiine?
The IUPAC name of 2,3-dimethyl-1,4-benzoxathiine (CID 166787932) is 2,3-dimethyl-1,4-benzoxathiine.
What is the SMILES notation for 2,3-dimethyl-1,4-benzoxathiine?
The canonical SMILES for 2,3-dimethyl-1,4-benzoxathiine is CC1=C(C)Sc2ccccc2O1.
What is the InChIKey of 2,3-dimethyl-1,4-benzoxathiine?
The InChIKey is YDYPDPKCJVSPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10OS/c1-7-8(2)12-10-6-4-3-5-9(10)11-7/h3-6H,1-2H3.
What are the key properties of 2,3-dimethyl-1,4-benzoxathiine?
2,3-dimethyl-1,4-benzoxathiine has a molecular weight of 178.26 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 2,3-dimethyl-1,4-benzoxathiine is sourced from PubChem (CID 166787932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).