3,5,7,8-tetrahydro-2H-1,4-benzoxathiepine

C9H12OS — CID 126675065

IUPAC3,5,7,8-tetrahydro-2H-1,4-benzoxathiepine
SMILESC1=C2CSCCOC2=CCC1
InChIInChI=1S/C9H12OS/c1-2-4-9-8(3-1)7-11-6-5-10-9/h3-4H,1-2,5-7H2
InChIKeyIWFMXGIVZLFPBC-UHFFFAOYSA-N
MW168.26 g/mol
LogP2.35
Rot. Bonds

About 3,5,7,8-tetrahydro-2H-1,4-benzoxathiepine

3,5,7,8-tetrahydro-2H-1,4-benzoxathiepine (PubChem CID 126675065) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is 3,5,7,8-tetrahydro-2H-1,4-benzoxathiepine.

Molecular Properties

Compound Name3,5,7,8-tetrahydro-2H-1,4-benzoxathiepine
PubChem CID126675065
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name3,5,7,8-tetrahydro-2H-1,4-benzoxathiepine
SMILESC1=C2CSCCOC2=CCC1
InChIInChI=1S/C9H12OS/c1-2-4-9-8(3-1)7-11-6-5-10-9/h3-4H,1-2,5-7H2
InChIKeyIWFMXGIVZLFPBC-UHFFFAOYSA-N
XLogP2.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5,7,8-tetrahydro-2H-1,4-benzoxathiepine?
The IUPAC name of 3,5,7,8-tetrahydro-2H-1,4-benzoxathiepine (CID 126675065) is 3,5,7,8-tetrahydro-2H-1,4-benzoxathiepine.
What is the SMILES notation for 3,5,7,8-tetrahydro-2H-1,4-benzoxathiepine?
The canonical SMILES for 3,5,7,8-tetrahydro-2H-1,4-benzoxathiepine is C1=C2CSCCOC2=CCC1.
What is the InChIKey of 3,5,7,8-tetrahydro-2H-1,4-benzoxathiepine?
The InChIKey is IWFMXGIVZLFPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c1-2-4-9-8(3-1)7-11-6-5-10-9/h3-4H,1-2,5-7H2.
What are the key properties of 3,5,7,8-tetrahydro-2H-1,4-benzoxathiepine?
3,5,7,8-tetrahydro-2H-1,4-benzoxathiepine has a molecular weight of 168.26 g/mol, XLogP of 2.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,7,8-tetrahydro-2H-1,4-benzoxathiepine is sourced from PubChem (CID 126675065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).