5,6-dihydro-1,3-benzoxathiole;ethane;propane

C14H28OS — CID 142117399

IUPAC5,6-dihydro-1,3-benzoxathiole;ethane;propane
SMILESC1=C2OCSC2=CCC1.CC.CC.CCC
InChIInChI=1S/C7H8OS.C3H8.2C2H6/c1-2-4-7-6(3-1)8-5-9-7;1-3-2;2*1-2/h3-4H,1-2,5H2;3H2,1-2H3;2*1-2H3
InChIKeyDXRZEGOCDRSZMM-UHFFFAOYSA-N
MW244.44 g/mol
LogP5.74
Rot. Bonds

About 5,6-dihydro-1,3-benzoxathiole;ethane;propane

5,6-dihydro-1,3-benzoxathiole;ethane;propane (PubChem CID 142117399) has the molecular formula C14H28OS and a molecular weight of 244.44 g/mol. Its IUPAC name is 5,6-dihydro-1,3-benzoxathiole;ethane;propane.

Molecular Properties

Compound Name5,6-dihydro-1,3-benzoxathiole;ethane;propane
PubChem CID142117399
Molecular FormulaC14H28OS
Molecular Weight244.44 g/mol
Exact Mass244.19
IUPAC Name5,6-dihydro-1,3-benzoxathiole;ethane;propane
SMILESC1=C2OCSC2=CCC1.CC.CC.CCC
InChIInChI=1S/C7H8OS.C3H8.2C2H6/c1-2-4-7-6(3-1)8-5-9-7;1-3-2;2*1-2/h3-4H,1-2,5H2;3H2,1-2H3;2*1-2H3
InChIKeyDXRZEGOCDRSZMM-UHFFFAOYSA-N
XLogP5.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500244.44
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5,6-dihydro-1,3-benzoxathiole;ethane;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,6-dihydro-1,3-benzoxathiole;ethane;propane?
The IUPAC name of 5,6-dihydro-1,3-benzoxathiole;ethane;propane (CID 142117399) is 5,6-dihydro-1,3-benzoxathiole;ethane;propane.
What is the SMILES notation for 5,6-dihydro-1,3-benzoxathiole;ethane;propane?
The canonical SMILES for 5,6-dihydro-1,3-benzoxathiole;ethane;propane is C1=C2OCSC2=CCC1.CC.CC.CCC.
What is the InChIKey of 5,6-dihydro-1,3-benzoxathiole;ethane;propane?
The InChIKey is DXRZEGOCDRSZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8OS.C3H8.2C2H6/c1-2-4-7-6(3-1)8-5-9-7;1-3-2;2*1-2/h3-4H,1-2,5H2;3H2,1-2H3;2*1-2H3.
What are the key properties of 5,6-dihydro-1,3-benzoxathiole;ethane;propane?
5,6-dihydro-1,3-benzoxathiole;ethane;propane has a molecular weight of 244.44 g/mol, XLogP of 5.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydro-1,3-benzoxathiole;ethane;propane is sourced from PubChem (CID 142117399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).