3-butyl-3-ethyl-1,1-dioxo-5-phenylsulfanyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

C22H28O3S2 — CID 22678832

IUPAC3-butyl-3-ethyl-1,1-dioxo-5-phenylsulfanyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCCC1(CC)CS(=O)(=O)c2ccccc2C(Sc2ccccc2)C1O
InChIInChI=1S/C22H28O3S2/c1-3-5-15-22(4-2)16-27(24,25)19-14-10-9-13-18(19)20(21(22)23)26-17-11-7-6-8-12-17/h6-14,20-21,23H,3-5,15-16H2,1-2H3
InChIKeyGBRMONFVJCKEEJ-UHFFFAOYSA-N
MW404.60 g/mol
LogP5.25
Rot. Bonds6

About 3-butyl-3-ethyl-1,1-dioxo-5-phenylsulfanyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

3-butyl-3-ethyl-1,1-dioxo-5-phenylsulfanyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (PubChem CID 22678832) has the molecular formula C22H28O3S2 and a molecular weight of 404.60 g/mol. Its IUPAC name is 3-butyl-3-ethyl-1,1-dioxo-5-phenylsulfanyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.

Molecular Properties

Compound Name3-butyl-3-ethyl-1,1-dioxo-5-phenylsulfanyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
PubChem CID22678832
Molecular FormulaC22H28O3S2
Molecular Weight404.60 g/mol
Exact Mass404.15
IUPAC Name3-butyl-3-ethyl-1,1-dioxo-5-phenylsulfanyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCCC1(CC)CS(=O)(=O)c2ccccc2C(Sc2ccccc2)C1O
InChIInChI=1S/C22H28O3S2/c1-3-5-15-22(4-2)16-27(24,25)19-14-10-9-13-18(19)20(21(22)23)26-17-11-7-6-8-12-17/h6-14,20-21,23H,3-5,15-16H2,1-2H3
InChIKeyGBRMONFVJCKEEJ-UHFFFAOYSA-N
XLogP5.25
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-3-ethyl-1,1-dioxo-5-phenylsulfanyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The IUPAC name of 3-butyl-3-ethyl-1,1-dioxo-5-phenylsulfanyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (CID 22678832) is 3-butyl-3-ethyl-1,1-dioxo-5-phenylsulfanyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.
What is the SMILES notation for 3-butyl-3-ethyl-1,1-dioxo-5-phenylsulfanyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The canonical SMILES for 3-butyl-3-ethyl-1,1-dioxo-5-phenylsulfanyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is CCCCC1(CC)CS(=O)(=O)c2ccccc2C(Sc2ccccc2)C1O.
What is the InChIKey of 3-butyl-3-ethyl-1,1-dioxo-5-phenylsulfanyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The InChIKey is GBRMONFVJCKEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3S2/c1-3-5-15-22(4-2)16-27(24,25)19-14-10-9-13-18(19)20(21(22)23)26-17-11-7-6-8-12-17/h6-14,20-21,23H,3-5,15-16H2,1-2H3.
What are the key properties of 3-butyl-3-ethyl-1,1-dioxo-5-phenylsulfanyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
3-butyl-3-ethyl-1,1-dioxo-5-phenylsulfanyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol has a molecular weight of 404.60 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3-ethyl-1,1-dioxo-5-phenylsulfanyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is sourced from PubChem (CID 22678832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).