3-(4-chlorophenyl)-2,3-dihydro-4,1-benzoxathiepin-5-one

C15H11ClO2S — CID 10541561

IUPAC3-(4-chlorophenyl)-2,3-dihydro-4,1-benzoxathiepin-5-one
SMILESO=C1OC(c2ccc(Cl)cc2)CSc2ccccc21
InChIInChI=1S/C15H11ClO2S/c16-11-7-5-10(6-8-11)13-9-19-14-4-2-1-3-12(14)15(17)18-13/h1-8,13H,9H2
InChIKeyNUZUYPPTMWYEOS-UHFFFAOYSA-N
MW290.77 g/mol
LogP4.34
Rot. Bonds1

About 3-(4-chlorophenyl)-2,3-dihydro-4,1-benzoxathiepin-5-one

3-(4-chlorophenyl)-2,3-dihydro-4,1-benzoxathiepin-5-one (PubChem CID 10541561) has the molecular formula C15H11ClO2S and a molecular weight of 290.77 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2,3-dihydro-4,1-benzoxathiepin-5-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2,3-dihydro-4,1-benzoxathiepin-5-one
PubChem CID10541561
Molecular FormulaC15H11ClO2S
Molecular Weight290.77 g/mol
Exact Mass290.02
IUPAC Name3-(4-chlorophenyl)-2,3-dihydro-4,1-benzoxathiepin-5-one
SMILESO=C1OC(c2ccc(Cl)cc2)CSc2ccccc21
InChIInChI=1S/C15H11ClO2S/c16-11-7-5-10(6-8-11)13-9-19-14-4-2-1-3-12(14)15(17)18-13/h1-8,13H,9H2
InChIKeyNUZUYPPTMWYEOS-UHFFFAOYSA-N
XLogP4.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.77
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(4-chlorophenyl)-2,3-dihydro-4,1-benzoxathiepin-5-one 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

2-phenyl-2,3-dihydro-1,4-benzoxathiine
CID 10398900
(3S)-3-(4-chlorophenyl)-3H-2-benzofuran-1-one
CID 738147
4-bromo-3-(4-chlorophenyl)-3,4-dihydroisochromen-1-one
CID 57332670
3-(1,3-benzodioxol-5-ylmethyl)-2,3-dihydro-4,1-benzoxathiepin-5-one
CID 11415767
(3S)-3-methyl-2,3-dihydrothiochromen-4-one
CID 51656328
3-(4-chlorophenyl)-6-methyl-3,4-dihydropyrano[3,4-c]pyridin-1-one
CID 68972684
5-(4-chlorophenyl)-3-cyclopropyl-1,3-oxazolidin-2-one
CID 82083955
3-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxine
CID 102390074
(2R,6S)-2-(4-chlorophenyl)-4-methylidene-6-phenyloxane
CID 24774784
(NZ)-N-[(2S)-2-(4-chlorophenyl)-2,3-dihydrochromen-4-ylidene]hydroxylamine
CID 5399086
(2,5-dichlorophenyl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanone
CID 106600672
(3S,3'S)-3'-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one
CID 92860308

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2,3-dihydro-4,1-benzoxathiepin-5-one?
The IUPAC name of 3-(4-chlorophenyl)-2,3-dihydro-4,1-benzoxathiepin-5-one (CID 10541561) is 3-(4-chlorophenyl)-2,3-dihydro-4,1-benzoxathiepin-5-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2,3-dihydro-4,1-benzoxathiepin-5-one?
The canonical SMILES for 3-(4-chlorophenyl)-2,3-dihydro-4,1-benzoxathiepin-5-one is O=C1OC(c2ccc(Cl)cc2)CSc2ccccc21.
What is the InChIKey of 3-(4-chlorophenyl)-2,3-dihydro-4,1-benzoxathiepin-5-one?
The InChIKey is NUZUYPPTMWYEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClO2S/c16-11-7-5-10(6-8-11)13-9-19-14-4-2-1-3-12(14)15(17)18-13/h1-8,13H,9H2.
What are the key properties of 3-(4-chlorophenyl)-2,3-dihydro-4,1-benzoxathiepin-5-one?
3-(4-chlorophenyl)-2,3-dihydro-4,1-benzoxathiepin-5-one has a molecular weight of 290.77 g/mol, XLogP of 4.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2,3-dihydro-4,1-benzoxathiepin-5-one is sourced from PubChem (CID 10541561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).