2,8-dibromo-12-hydroxy-6a,11,11a,12-tetrahydrofluoreno[3,2-b][1]benzothiol-6-one

C19H12Br2O2S — CID 90943954

IUPAC2,8-dibromo-12-hydroxy-6a,11,11a,12-tetrahydrofluoreno[3,2-b][1]benzothiol-6-one
SMILESO=C1c2sc3ccc(Br)cc3c2C(O)C2Cc3ccc(Br)cc3C12
InChIInChI=1S/C19H12Br2O2S/c20-9-2-1-8-5-13-15(11(8)6-9)18(23)19-16(17(13)22)12-7-10(21)3-4-14(12)24-19/h1-4,6-7,13,15,17,22H,5H2
InChIKeyBVZRXTNDAZSACT-UHFFFAOYSA-N
MW464.18 g/mol
LogP5.61
Rot. Bonds

About 2,8-dibromo-12-hydroxy-6a,11,11a,12-tetrahydrofluoreno[3,2-b][1]benzothiol-6-one

2,8-dibromo-12-hydroxy-6a,11,11a,12-tetrahydrofluoreno[3,2-b][1]benzothiol-6-one (PubChem CID 90943954) has the molecular formula C19H12Br2O2S and a molecular weight of 464.18 g/mol. Its IUPAC name is 2,8-dibromo-12-hydroxy-6a,11,11a,12-tetrahydrofluoreno[3,2-b][1]benzothiol-6-one.

Molecular Properties

Compound Name2,8-dibromo-12-hydroxy-6a,11,11a,12-tetrahydrofluoreno[3,2-b][1]benzothiol-6-one
PubChem CID90943954
Molecular FormulaC19H12Br2O2S
Molecular Weight464.18 g/mol
Exact Mass461.89
IUPAC Name2,8-dibromo-12-hydroxy-6a,11,11a,12-tetrahydrofluoreno[3,2-b][1]benzothiol-6-one
SMILESO=C1c2sc3ccc(Br)cc3c2C(O)C2Cc3ccc(Br)cc3C12
InChIInChI=1S/C19H12Br2O2S/c20-9-2-1-8-5-13-15(11(8)6-9)18(23)19-16(17(13)22)12-7-10(21)3-4-14(12)24-19/h1-4,6-7,13,15,17,22H,5H2
InChIKeyBVZRXTNDAZSACT-UHFFFAOYSA-N
XLogP5.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.18
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,8-dibromo-12-hydroxy-6a,11,11a,12-tetrahydrofluoreno[3,2-b][1]benzothiol-6-one?
The IUPAC name of 2,8-dibromo-12-hydroxy-6a,11,11a,12-tetrahydrofluoreno[3,2-b][1]benzothiol-6-one (CID 90943954) is 2,8-dibromo-12-hydroxy-6a,11,11a,12-tetrahydrofluoreno[3,2-b][1]benzothiol-6-one.
What is the SMILES notation for 2,8-dibromo-12-hydroxy-6a,11,11a,12-tetrahydrofluoreno[3,2-b][1]benzothiol-6-one?
The canonical SMILES for 2,8-dibromo-12-hydroxy-6a,11,11a,12-tetrahydrofluoreno[3,2-b][1]benzothiol-6-one is O=C1c2sc3ccc(Br)cc3c2C(O)C2Cc3ccc(Br)cc3C12.
What is the InChIKey of 2,8-dibromo-12-hydroxy-6a,11,11a,12-tetrahydrofluoreno[3,2-b][1]benzothiol-6-one?
The InChIKey is BVZRXTNDAZSACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Br2O2S/c20-9-2-1-8-5-13-15(11(8)6-9)18(23)19-16(17(13)22)12-7-10(21)3-4-14(12)24-19/h1-4,6-7,13,15,17,22H,5H2.
What are the key properties of 2,8-dibromo-12-hydroxy-6a,11,11a,12-tetrahydrofluoreno[3,2-b][1]benzothiol-6-one?
2,8-dibromo-12-hydroxy-6a,11,11a,12-tetrahydrofluoreno[3,2-b][1]benzothiol-6-one has a molecular weight of 464.18 g/mol, XLogP of 5.61, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dibromo-12-hydroxy-6a,11,11a,12-tetrahydrofluoreno[3,2-b][1]benzothiol-6-one is sourced from PubChem (CID 90943954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).