9-bromothianthren-1-ol

C12H7BrOS2 — CID 68533985

IUPAC9-bromothianthren-1-ol
SMILESOc1cccc2c1Sc1c(Br)cccc1S2
InChIInChI=1S/C12H7BrOS2/c13-7-3-1-5-9-11(7)16-12-8(14)4-2-6-10(12)15-9/h1-6,14H
InChIKeyLUCGHAAYQZOCIO-UHFFFAOYSA-N
MW311.23 g/mol
LogP4.77
Rot. Bonds

About 9-bromothianthren-1-ol

9-bromothianthren-1-ol (PubChem CID 68533985) has the molecular formula C12H7BrOS2 and a molecular weight of 311.23 g/mol. Its IUPAC name is 9-bromothianthren-1-ol.

Molecular Properties

Compound Name9-bromothianthren-1-ol
PubChem CID68533985
Molecular FormulaC12H7BrOS2
Molecular Weight311.23 g/mol
Exact Mass309.91
IUPAC Name9-bromothianthren-1-ol
SMILESOc1cccc2c1Sc1c(Br)cccc1S2
InChIInChI=1S/C12H7BrOS2/c13-7-3-1-5-9-11(7)16-12-8(14)4-2-6-10(12)15-9/h1-6,14H
InChIKeyLUCGHAAYQZOCIO-UHFFFAOYSA-N
XLogP4.77
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.23
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-bromothianthren-1-ol?
The IUPAC name of 9-bromothianthren-1-ol (CID 68533985) is 9-bromothianthren-1-ol.
What is the SMILES notation for 9-bromothianthren-1-ol?
The canonical SMILES for 9-bromothianthren-1-ol is Oc1cccc2c1Sc1c(Br)cccc1S2.
What is the InChIKey of 9-bromothianthren-1-ol?
The InChIKey is LUCGHAAYQZOCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrOS2/c13-7-3-1-5-9-11(7)16-12-8(14)4-2-6-10(12)15-9/h1-6,14H.
What are the key properties of 9-bromothianthren-1-ol?
9-bromothianthren-1-ol has a molecular weight of 311.23 g/mol, XLogP of 4.77, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromothianthren-1-ol is sourced from PubChem (CID 68533985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).