8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;butane-1-thiol;8-butylsulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione

C32H29BrO6S2 — CID 159731943

IUPAC8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;butane-1-thiol;8-butylsulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
SMILESCCCCS.CCCCSc1ccc2c3c(cccc13)C(=O)OC2=O.O=C1OC(=O)c2ccc(Br)c3cccc1c23
InChIInChI=1S/C16H14O3S.C12H5BrO3.C4H10S/c1-2-3-9-20-13-8-7-12-14-10(13)5-4-6-11(14)15(17)19-16(12)18;13-9-5-4-8-10-6(9)2-1-3-7(10)11(14)16-12(8)15;1-2-3-4-5/h4-8H,2-3,9H2,1H3;1-5H;5H,2-4H2,1H3
InChIKeyNBINBBIHWRWEOJ-UHFFFAOYSA-N
MW653.62 g/mol
LogP8.67
Rot. Bonds6

About 8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;butane-1-thiol;8-butylsulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione

8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;butane-1-thiol;8-butylsulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione (PubChem CID 159731943) has the molecular formula C32H29BrO6S2 and a molecular weight of 653.62 g/mol. Its IUPAC name is 8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;butane-1-thiol;8-butylsulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione.

Molecular Properties

Compound Name8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;butane-1-thiol;8-butylsulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
PubChem CID159731943
Molecular FormulaC32H29BrO6S2
Molecular Weight653.62 g/mol
Exact Mass652.06
IUPAC Name8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;butane-1-thiol;8-butylsulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
SMILESCCCCS.CCCCSc1ccc2c3c(cccc13)C(=O)OC2=O.O=C1OC(=O)c2ccc(Br)c3cccc1c23
InChIInChI=1S/C16H14O3S.C12H5BrO3.C4H10S/c1-2-3-9-20-13-8-7-12-14-10(13)5-4-6-11(14)15(17)19-16(12)18;13-9-5-4-8-10-6(9)2-1-3-7(10)11(14)16-12(8)15;1-2-3-4-5/h4-8H,2-3,9H2,1H3;1-5H;5H,2-4H2,1H3
InChIKeyNBINBBIHWRWEOJ-UHFFFAOYSA-N
XLogP8.67
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.62
LogP ≤ 58.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;butane-1-thiol;8-butylsulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
The IUPAC name of 8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;butane-1-thiol;8-butylsulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione (CID 159731943) is 8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;butane-1-thiol;8-butylsulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione.
What is the SMILES notation for 8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;butane-1-thiol;8-butylsulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
The canonical SMILES for 8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;butane-1-thiol;8-butylsulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione is CCCCS.CCCCSc1ccc2c3c(cccc13)C(=O)OC2=O.O=C1OC(=O)c2ccc(Br)c3cccc1c23.
What is the InChIKey of 8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;butane-1-thiol;8-butylsulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
The InChIKey is NBINBBIHWRWEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3S.C12H5BrO3.C4H10S/c1-2-3-9-20-13-8-7-12-14-10(13)5-4-6-11(14)15(17)19-16(12)18;13-9-5-4-8-10-6(9)2-1-3-7(10)11(14)16-12(8)15;1-2-3-4-5/h4-8H,2-3,9H2,1H3;1-5H;5H,2-4H2,1H3.
What are the key properties of 8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;butane-1-thiol;8-butylsulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;butane-1-thiol;8-butylsulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione has a molecular weight of 653.62 g/mol, XLogP of 8.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;butane-1-thiol;8-butylsulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione is sourced from PubChem (CID 159731943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).