8-bromo-4,5-dihydro-3,1-benzoxathiepine

C9H9BrOS — CID 163300935

IUPAC8-bromo-4,5-dihydro-3,1-benzoxathiepine
SMILESBrc1ccc2c(c1)SCOCC2
InChIInChI=1S/C9H9BrOS/c10-8-2-1-7-3-4-11-6-12-9(7)5-8/h1-2,5H,3-4,6H2
InChIKeyBLRDIEIPMAGVPW-UHFFFAOYSA-N
MW245.14 g/mol
LogP3.07
Rot. Bonds

About 8-bromo-4,5-dihydro-3,1-benzoxathiepine

8-bromo-4,5-dihydro-3,1-benzoxathiepine (PubChem CID 163300935) has the molecular formula C9H9BrOS and a molecular weight of 245.14 g/mol. Its IUPAC name is 8-bromo-4,5-dihydro-3,1-benzoxathiepine.

Molecular Properties

Compound Name8-bromo-4,5-dihydro-3,1-benzoxathiepine
PubChem CID163300935
Molecular FormulaC9H9BrOS
Molecular Weight245.14 g/mol
Exact Mass243.96
IUPAC Name8-bromo-4,5-dihydro-3,1-benzoxathiepine
SMILESBrc1ccc2c(c1)SCOCC2
InChIInChI=1S/C9H9BrOS/c10-8-2-1-7-3-4-11-6-12-9(7)5-8/h1-2,5H,3-4,6H2
InChIKeyBLRDIEIPMAGVPW-UHFFFAOYSA-N
XLogP3.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.14
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 8-bromo-4,5-dihydro-3,1-benzoxathiepine with MolForge

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

Launch Full Analysis

Related Compounds

7-bromo-3,4-dihydro-1H-isochromene
CID 10560525
8-bromo-3,5-dihydro-2H-1-benzothiepin-4-one
CID 118990041
6-bromo-1,1-dimethyl-3,4-dihydroisochromene
CID 139328426
6-bromo-3H-1-benzothiophen-2-one
CID 58074036
3-bromobicyclo[4.2.0]octa-1(6),2,4-triene
CID 10866980
1-(3,4-dihydro-1H-isochromen-6-yl)cyclobutan-1-amine
CID 82608600
6-bromospiro[1,2-dihydroindene-3,1'-cyclopropane];ethane
CID 145339117
6-bromo-1,4-dihydronaphthalene
CID 170045023
6-bromo-2-methyl-3,4-dihydro-1H-isoquinoline
CID 53408381
5-bromospiro[1,2-dihydroindene-3,3'-azetidine]
CID 84629055
(NE)-N-(6-bromo-2,3-dihydrothiochromen-4-ylidene)hydroxylamine
CID 88720010
7-bromo-1,2,3,4-tetrahydroisoquinoline
CID 10729255

Frequently Asked Questions

What is the IUPAC name of 8-bromo-4,5-dihydro-3,1-benzoxathiepine?
The IUPAC name of 8-bromo-4,5-dihydro-3,1-benzoxathiepine (CID 163300935) is 8-bromo-4,5-dihydro-3,1-benzoxathiepine.
What is the SMILES notation for 8-bromo-4,5-dihydro-3,1-benzoxathiepine?
The canonical SMILES for 8-bromo-4,5-dihydro-3,1-benzoxathiepine is Brc1ccc2c(c1)SCOCC2.
What is the InChIKey of 8-bromo-4,5-dihydro-3,1-benzoxathiepine?
The InChIKey is BLRDIEIPMAGVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrOS/c10-8-2-1-7-3-4-11-6-12-9(7)5-8/h1-2,5H,3-4,6H2.
What are the key properties of 8-bromo-4,5-dihydro-3,1-benzoxathiepine?
8-bromo-4,5-dihydro-3,1-benzoxathiepine has a molecular weight of 245.14 g/mol, XLogP of 3.07, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-4,5-dihydro-3,1-benzoxathiepine is sourced from PubChem (CID 163300935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).