(1S)-1-[2-bromo-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanol

C12H16BrNO2S — CID 114069717

IUPAC(1S)-1-[2-bromo-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanol
SMILESC[C@H](O)c1ccc(N2CCS(=O)CC2)cc1Br
InChIInChI=1S/C12H16BrNO2S/c1-9(15)11-3-2-10(8-12(11)13)14-4-6-17(16)7-5-14/h2-3,8-9,15H,4-7H2,1H3/t9-/m0/s1
InChIKeyKROPWNJXLKSWBA-VIFPVBQESA-N
MW318.24 g/mol
LogP2.07
Rot. Bonds2

About (1S)-1-[2-bromo-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanol

(1S)-1-[2-bromo-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanol (PubChem CID 114069717) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is (1S)-1-[2-bromo-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[2-bromo-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanol
PubChem CID114069717
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Name(1S)-1-[2-bromo-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanol
SMILESC[C@H](O)c1ccc(N2CCS(=O)CC2)cc1Br
InChIInChI=1S/C12H16BrNO2S/c1-9(15)11-3-2-10(8-12(11)13)14-4-6-17(16)7-5-14/h2-3,8-9,15H,4-7H2,1H3/t9-/m0/s1
InChIKeyKROPWNJXLKSWBA-VIFPVBQESA-N
XLogP2.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-bromo-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanol?
The IUPAC name of (1S)-1-[2-bromo-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanol (CID 114069717) is (1S)-1-[2-bromo-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanol.
What is the SMILES notation for (1S)-1-[2-bromo-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanol?
The canonical SMILES for (1S)-1-[2-bromo-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanol is C[C@H](O)c1ccc(N2CCS(=O)CC2)cc1Br.
What is the InChIKey of (1S)-1-[2-bromo-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanol?
The InChIKey is KROPWNJXLKSWBA-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-9(15)11-3-2-10(8-12(11)13)14-4-6-17(16)7-5-14/h2-3,8-9,15H,4-7H2,1H3/t9-/m0/s1.
What are the key properties of (1S)-1-[2-bromo-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanol?
(1S)-1-[2-bromo-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanol has a molecular weight of 318.24 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-bromo-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanol is sourced from PubChem (CID 114069717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).