6-ethyl-2,3-dihydro-1,4-benzoxathiine

C10H12OS — CID 89012903

IUPAC6-ethyl-2,3-dihydro-1,4-benzoxathiine
SMILESCCc1ccc2c(c1)SCCO2
InChIInChI=1S/C10H12OS/c1-2-8-3-4-9-10(7-8)12-6-5-11-9/h3-4,7H,2,5-6H2,1H3
InChIKeyXCHAVKJLBCYARU-UHFFFAOYSA-N
MW180.27 g/mol
LogP2.73
Rot. Bonds1

About 6-ethyl-2,3-dihydro-1,4-benzoxathiine

6-ethyl-2,3-dihydro-1,4-benzoxathiine (PubChem CID 89012903) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is 6-ethyl-2,3-dihydro-1,4-benzoxathiine.

Molecular Properties

Compound Name6-ethyl-2,3-dihydro-1,4-benzoxathiine
PubChem CID89012903
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name6-ethyl-2,3-dihydro-1,4-benzoxathiine
SMILESCCc1ccc2c(c1)SCCO2
InChIInChI=1S/C10H12OS/c1-2-8-3-4-9-10(7-8)12-6-5-11-9/h3-4,7H,2,5-6H2,1H3
InChIKeyXCHAVKJLBCYARU-UHFFFAOYSA-N
XLogP2.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2,3-dihydro-1,4-benzoxathiine?
The IUPAC name of 6-ethyl-2,3-dihydro-1,4-benzoxathiine (CID 89012903) is 6-ethyl-2,3-dihydro-1,4-benzoxathiine.
What is the SMILES notation for 6-ethyl-2,3-dihydro-1,4-benzoxathiine?
The canonical SMILES for 6-ethyl-2,3-dihydro-1,4-benzoxathiine is CCc1ccc2c(c1)SCCO2.
What is the InChIKey of 6-ethyl-2,3-dihydro-1,4-benzoxathiine?
The InChIKey is XCHAVKJLBCYARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c1-2-8-3-4-9-10(7-8)12-6-5-11-9/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 6-ethyl-2,3-dihydro-1,4-benzoxathiine?
6-ethyl-2,3-dihydro-1,4-benzoxathiine has a molecular weight of 180.27 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2,3-dihydro-1,4-benzoxathiine is sourced from PubChem (CID 89012903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).