4-bromo-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenol

C11H14BrNO2S — CID 82982008

IUPAC4-bromo-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenol
SMILESO=S1CCN(Cc2cc(O)ccc2Br)CC1
InChIInChI=1S/C11H14BrNO2S/c12-11-2-1-10(14)7-9(11)8-13-3-5-16(15)6-4-13/h1-2,7,14H,3-6,8H2
InChIKeyFDNZUVDIYCSZST-UHFFFAOYSA-N
MW304.21 g/mol
LogP1.72
Rot. Bonds2

About 4-bromo-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenol

4-bromo-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenol (PubChem CID 82982008) has the molecular formula C11H14BrNO2S and a molecular weight of 304.21 g/mol. Its IUPAC name is 4-bromo-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenol.

Molecular Properties

Compound Name4-bromo-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenol
PubChem CID82982008
Molecular FormulaC11H14BrNO2S
Molecular Weight304.21 g/mol
Exact Mass302.99
IUPAC Name4-bromo-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenol
SMILESO=S1CCN(Cc2cc(O)ccc2Br)CC1
InChIInChI=1S/C11H14BrNO2S/c12-11-2-1-10(14)7-9(11)8-13-3-5-16(15)6-4-13/h1-2,7,14H,3-6,8H2
InChIKeyFDNZUVDIYCSZST-UHFFFAOYSA-N
XLogP1.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 98875233
methyl 2-[4-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]acetate
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenol?
The IUPAC name of 4-bromo-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenol (CID 82982008) is 4-bromo-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenol.
What is the SMILES notation for 4-bromo-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenol?
The canonical SMILES for 4-bromo-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenol is O=S1CCN(Cc2cc(O)ccc2Br)CC1.
What is the InChIKey of 4-bromo-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenol?
The InChIKey is FDNZUVDIYCSZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2S/c12-11-2-1-10(14)7-9(11)8-13-3-5-16(15)6-4-13/h1-2,7,14H,3-6,8H2.
What are the key properties of 4-bromo-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenol?
4-bromo-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenol has a molecular weight of 304.21 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenol is sourced from PubChem (CID 82982008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).