(4R,5S)-7-bromo-5-(2-bromophenyl)-3,3-dibutyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

C24H30Br2O3S — CID 11621021

IUPAC(4R,5S)-7-bromo-5-(2-bromophenyl)-3,3-dibutyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCCC1(CCCC)CS(=O)(=O)c2ccc(Br)cc2[C@@H](c2ccccc2Br)[C@H]1O
InChIInChI=1S/C24H30Br2O3S/c1-3-5-13-24(14-6-4-2)16-30(28,29)21-12-11-17(25)15-19(21)22(23(24)27)18-9-7-8-10-20(18)26/h7-12,15,22-23,27H,3-6,13-14,16H2,1-2H3/t22-,23-/m1/s1
InChIKeyBOUUNOUIJIJTMF-DHIUTWEWSA-N
MW558.38 g/mol
LogP6.86
Rot. Bonds7

About (4R,5S)-7-bromo-5-(2-bromophenyl)-3,3-dibutyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

(4R,5S)-7-bromo-5-(2-bromophenyl)-3,3-dibutyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (PubChem CID 11621021) has the molecular formula C24H30Br2O3S and a molecular weight of 558.38 g/mol. Its IUPAC name is (4R,5S)-7-bromo-5-(2-bromophenyl)-3,3-dibutyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.

Molecular Properties

Compound Name(4R,5S)-7-bromo-5-(2-bromophenyl)-3,3-dibutyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
PubChem CID11621021
Molecular FormulaC24H30Br2O3S
Molecular Weight558.38 g/mol
Exact Mass556.03
IUPAC Name(4R,5S)-7-bromo-5-(2-bromophenyl)-3,3-dibutyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCCC1(CCCC)CS(=O)(=O)c2ccc(Br)cc2[C@@H](c2ccccc2Br)[C@H]1O
InChIInChI=1S/C24H30Br2O3S/c1-3-5-13-24(14-6-4-2)16-30(28,29)21-12-11-17(25)15-19(21)22(23(24)27)18-9-7-8-10-20(18)26/h7-12,15,22-23,27H,3-6,13-14,16H2,1-2H3/t22-,23-/m1/s1
InChIKeyBOUUNOUIJIJTMF-DHIUTWEWSA-N
XLogP6.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.38
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-7-bromo-5-(2-bromophenyl)-3,3-dibutyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The IUPAC name of (4R,5S)-7-bromo-5-(2-bromophenyl)-3,3-dibutyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (CID 11621021) is (4R,5S)-7-bromo-5-(2-bromophenyl)-3,3-dibutyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.
What is the SMILES notation for (4R,5S)-7-bromo-5-(2-bromophenyl)-3,3-dibutyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The canonical SMILES for (4R,5S)-7-bromo-5-(2-bromophenyl)-3,3-dibutyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is CCCCC1(CCCC)CS(=O)(=O)c2ccc(Br)cc2[C@@H](c2ccccc2Br)[C@H]1O.
What is the InChIKey of (4R,5S)-7-bromo-5-(2-bromophenyl)-3,3-dibutyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The InChIKey is BOUUNOUIJIJTMF-DHIUTWEWSA-N. The full InChI is InChI=1S/C24H30Br2O3S/c1-3-5-13-24(14-6-4-2)16-30(28,29)21-12-11-17(25)15-19(21)22(23(24)27)18-9-7-8-10-20(18)26/h7-12,15,22-23,27H,3-6,13-14,16H2,1-2H3/t22-,23-/m1/s1.
What are the key properties of (4R,5S)-7-bromo-5-(2-bromophenyl)-3,3-dibutyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
(4R,5S)-7-bromo-5-(2-bromophenyl)-3,3-dibutyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol has a molecular weight of 558.38 g/mol, XLogP of 6.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-7-bromo-5-(2-bromophenyl)-3,3-dibutyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is sourced from PubChem (CID 11621021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).