3-bromo-4-(thian-4-yl)phenol

C11H13BrOS — CID 84713621

IUPAC3-bromo-4-(thian-4-yl)phenol
SMILESOc1ccc(C2CCSCC2)c(Br)c1
InChIInChI=1S/C11H13BrOS/c12-11-7-9(13)1-2-10(11)8-3-5-14-6-4-8/h1-2,7-8,13H,3-6H2
InChIKeyGMYWAKQEHZZMDW-UHFFFAOYSA-N
MW273.19 g/mol
LogP3.77
Rot. Bonds1

About 3-bromo-4-(thian-4-yl)phenol

3-bromo-4-(thian-4-yl)phenol (PubChem CID 84713621) has the molecular formula C11H13BrOS and a molecular weight of 273.19 g/mol. Its IUPAC name is 3-bromo-4-(thian-4-yl)phenol.

Molecular Properties

Compound Name3-bromo-4-(thian-4-yl)phenol
PubChem CID84713621
Molecular FormulaC11H13BrOS
Molecular Weight273.19 g/mol
Exact Mass271.99
IUPAC Name3-bromo-4-(thian-4-yl)phenol
SMILESOc1ccc(C2CCSCC2)c(Br)c1
InChIInChI=1S/C11H13BrOS/c12-11-7-9(13)1-2-10(11)8-3-5-14-6-4-8/h1-2,7-8,13H,3-6H2
InChIKeyGMYWAKQEHZZMDW-UHFFFAOYSA-N
XLogP3.77
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.19
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(thian-4-yl)phenol?
The IUPAC name of 3-bromo-4-(thian-4-yl)phenol (CID 84713621) is 3-bromo-4-(thian-4-yl)phenol.
What is the SMILES notation for 3-bromo-4-(thian-4-yl)phenol?
The canonical SMILES for 3-bromo-4-(thian-4-yl)phenol is Oc1ccc(C2CCSCC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(thian-4-yl)phenol?
The InChIKey is GMYWAKQEHZZMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrOS/c12-11-7-9(13)1-2-10(11)8-3-5-14-6-4-8/h1-2,7-8,13H,3-6H2.
What are the key properties of 3-bromo-4-(thian-4-yl)phenol?
3-bromo-4-(thian-4-yl)phenol has a molecular weight of 273.19 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(thian-4-yl)phenol is sourced from PubChem (CID 84713621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).