7-bromo-9a-methyl-5aH-dibenzothiophen-3-ol

C13H11BrOS — CID 167023012

IUPAC7-bromo-9a-methyl-5aH-dibenzothiophen-3-ol
SMILESCC12C=CC(Br)=CC1Sc1cc(O)ccc12
InChIInChI=1S/C13H11BrOS/c1-13-5-4-8(14)6-12(13)16-11-7-9(15)2-3-10(11)13/h2-7,12,15H,1H3
InChIKeyQZYPWVWVKUYUDC-UHFFFAOYSA-N
MW295.20 g/mol
LogP3.97
Rot. Bonds

About 7-bromo-9a-methyl-5aH-dibenzothiophen-3-ol

7-bromo-9a-methyl-5aH-dibenzothiophen-3-ol (PubChem CID 167023012) has the molecular formula C13H11BrOS and a molecular weight of 295.20 g/mol. Its IUPAC name is 7-bromo-9a-methyl-5aH-dibenzothiophen-3-ol.

Molecular Properties

Compound Name7-bromo-9a-methyl-5aH-dibenzothiophen-3-ol
PubChem CID167023012
Molecular FormulaC13H11BrOS
Molecular Weight295.20 g/mol
Exact Mass293.97
IUPAC Name7-bromo-9a-methyl-5aH-dibenzothiophen-3-ol
SMILESCC12C=CC(Br)=CC1Sc1cc(O)ccc12
InChIInChI=1S/C13H11BrOS/c1-13-5-4-8(14)6-12(13)16-11-7-9(15)2-3-10(11)13/h2-7,12,15H,1H3
InChIKeyQZYPWVWVKUYUDC-UHFFFAOYSA-N
XLogP3.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.20
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-9a-methyl-5aH-dibenzothiophen-3-ol?
The IUPAC name of 7-bromo-9a-methyl-5aH-dibenzothiophen-3-ol (CID 167023012) is 7-bromo-9a-methyl-5aH-dibenzothiophen-3-ol.
What is the SMILES notation for 7-bromo-9a-methyl-5aH-dibenzothiophen-3-ol?
The canonical SMILES for 7-bromo-9a-methyl-5aH-dibenzothiophen-3-ol is CC12C=CC(Br)=CC1Sc1cc(O)ccc12.
What is the InChIKey of 7-bromo-9a-methyl-5aH-dibenzothiophen-3-ol?
The InChIKey is QZYPWVWVKUYUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrOS/c1-13-5-4-8(14)6-12(13)16-11-7-9(15)2-3-10(11)13/h2-7,12,15H,1H3.
What are the key properties of 7-bromo-9a-methyl-5aH-dibenzothiophen-3-ol?
7-bromo-9a-methyl-5aH-dibenzothiophen-3-ol has a molecular weight of 295.20 g/mol, XLogP of 3.97, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-9a-methyl-5aH-dibenzothiophen-3-ol is sourced from PubChem (CID 167023012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).