3,3-dibutyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

C25H33FO3S — CID 21333760

IUPAC3,3-dibutyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCCC1(CCCC)CS(=O)(=O)c2ccc(C)cc2C(c2ccc(F)cc2)C1O
InChIInChI=1S/C25H33FO3S/c1-4-6-14-25(15-7-5-2)17-30(28,29)22-13-8-18(3)16-21(22)23(24(25)27)19-9-11-20(26)12-10-19/h8-13,16,23-24,27H,4-7,14-15,17H2,1-3H3
InChIKeyLOKJHJLKGYGISU-UHFFFAOYSA-N
MW432.60 g/mol
LogP5.78
Rot. Bonds7

About 3,3-dibutyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

3,3-dibutyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (PubChem CID 21333760) has the molecular formula C25H33FO3S and a molecular weight of 432.60 g/mol. Its IUPAC name is 3,3-dibutyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.

Molecular Properties

Compound Name3,3-dibutyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
PubChem CID21333760
Molecular FormulaC25H33FO3S
Molecular Weight432.60 g/mol
Exact Mass432.21
IUPAC Name3,3-dibutyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCCC1(CCCC)CS(=O)(=O)c2ccc(C)cc2C(c2ccc(F)cc2)C1O
InChIInChI=1S/C25H33FO3S/c1-4-6-14-25(15-7-5-2)17-30(28,29)22-13-8-18(3)16-21(22)23(24(25)27)19-9-11-20(26)12-10-19/h8-13,16,23-24,27H,4-7,14-15,17H2,1-3H3
InChIKeyLOKJHJLKGYGISU-UHFFFAOYSA-N
XLogP5.78
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.60
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3,3-dibutyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol 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

(3S,4R,5R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11495810
(4R,5R)-3,3-dibutyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11539289
(3S,4R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11595883
(3S,4R,5R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11668567
(4R,5R)-3,3-dibutyl-9-fluoro-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11697828
(4R,5R)-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-3,3-dipentyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11712315
(3S,4S,5S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11538009
(3S,4S,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11639352
(3S,4R,5S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11717697
(2S,3R)-1-fluoro-3-[4-(3-fluoropropylsulfonyl)phenyl]butan-2-ol
CID 129314242
(1S,2R)-1-fluoro-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hexan-2-ol
CID 135060806
(1S,2S)-1-fluoro-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hexan-2-ol
CID 135061281

Frequently Asked Questions

What is the IUPAC name of 3,3-dibutyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The IUPAC name of 3,3-dibutyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (CID 21333760) is 3,3-dibutyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.
What is the SMILES notation for 3,3-dibutyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The canonical SMILES for 3,3-dibutyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is CCCCC1(CCCC)CS(=O)(=O)c2ccc(C)cc2C(c2ccc(F)cc2)C1O.
What is the InChIKey of 3,3-dibutyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The InChIKey is LOKJHJLKGYGISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FO3S/c1-4-6-14-25(15-7-5-2)17-30(28,29)22-13-8-18(3)16-21(22)23(24(25)27)19-9-11-20(26)12-10-19/h8-13,16,23-24,27H,4-7,14-15,17H2,1-3H3.
What are the key properties of 3,3-dibutyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
3,3-dibutyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol has a molecular weight of 432.60 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibutyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is sourced from PubChem (CID 21333760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).