(1S)-1-[2-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanamine

C12H17BrN2O2S — CID 114068960

IUPAC(1S)-1-[2-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanamine
SMILESC[C@H](N)c1ccc(N2CCS(=O)(=O)CC2)cc1Br
InChIInChI=1S/C12H17BrN2O2S/c1-9(14)11-3-2-10(8-12(11)13)15-4-6-18(16,17)7-5-15/h2-3,8-9H,4-7,14H2,1H3/t9-/m0/s1
InChIKeyWXXPKEYAXYUAFQ-VIFPVBQESA-N
MW333.25 g/mol
LogP1.70
Rot. Bonds2

About (1S)-1-[2-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanamine

(1S)-1-[2-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanamine (PubChem CID 114068960) has the molecular formula C12H17BrN2O2S and a molecular weight of 333.25 g/mol. Its IUPAC name is (1S)-1-[2-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[2-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanamine
PubChem CID114068960
Molecular FormulaC12H17BrN2O2S
Molecular Weight333.25 g/mol
Exact Mass332.02
IUPAC Name(1S)-1-[2-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanamine
SMILESC[C@H](N)c1ccc(N2CCS(=O)(=O)CC2)cc1Br
InChIInChI=1S/C12H17BrN2O2S/c1-9(14)11-3-2-10(8-12(11)13)15-4-6-18(16,17)7-5-15/h2-3,8-9H,4-7,14H2,1H3/t9-/m0/s1
InChIKeyWXXPKEYAXYUAFQ-VIFPVBQESA-N
XLogP1.70
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanamine?
The IUPAC name of (1S)-1-[2-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanamine (CID 114068960) is (1S)-1-[2-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[2-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanamine?
The canonical SMILES for (1S)-1-[2-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanamine is C[C@H](N)c1ccc(N2CCS(=O)(=O)CC2)cc1Br.
What is the InChIKey of (1S)-1-[2-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanamine?
The InChIKey is WXXPKEYAXYUAFQ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17BrN2O2S/c1-9(14)11-3-2-10(8-12(11)13)15-4-6-18(16,17)7-5-15/h2-3,8-9H,4-7,14H2,1H3/t9-/m0/s1.
What are the key properties of (1S)-1-[2-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanamine?
(1S)-1-[2-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanamine has a molecular weight of 333.25 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanamine is sourced from PubChem (CID 114068960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).