(1R)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methylsulfanyl]-1-phenylethanol

C16H16N2O3S2 — CID 94819002

IUPAC(1R)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methylsulfanyl]-1-phenylethanol
SMILESO=S1(=O)N=C(CSC[C@H](O)c2ccccc2)Nc2ccccc21
InChIInChI=1S/C16H16N2O3S2/c19-14(12-6-2-1-3-7-12)10-22-11-16-17-13-8-4-5-9-15(13)23(20,21)18-16/h1-9,14,19H,10-11H2,(H,17,18)/t14-/m0/s1
InChIKeyPPSOIFBNHUNUBE-AWEZNQCLSA-N
MW348.45 g/mol
LogP2.67
Rot. Bonds5

About (1R)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methylsulfanyl]-1-phenylethanol

(1R)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methylsulfanyl]-1-phenylethanol (PubChem CID 94819002) has the molecular formula C16H16N2O3S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is (1R)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methylsulfanyl]-1-phenylethanol.

Molecular Properties

Compound Name(1R)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methylsulfanyl]-1-phenylethanol
PubChem CID94819002
Molecular FormulaC16H16N2O3S2
Molecular Weight348.45 g/mol
Exact Mass348.06
IUPAC Name(1R)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methylsulfanyl]-1-phenylethanol
SMILESO=S1(=O)N=C(CSC[C@H](O)c2ccccc2)Nc2ccccc21
InChIInChI=1S/C16H16N2O3S2/c19-14(12-6-2-1-3-7-12)10-22-11-16-17-13-8-4-5-9-15(13)23(20,21)18-16/h1-9,14,19H,10-11H2,(H,17,18)/t14-/m0/s1
InChIKeyPPSOIFBNHUNUBE-AWEZNQCLSA-N
XLogP2.67
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methylsulfanyl]-1-phenylethanol?
The IUPAC name of (1R)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methylsulfanyl]-1-phenylethanol (CID 94819002) is (1R)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methylsulfanyl]-1-phenylethanol.
What is the SMILES notation for (1R)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methylsulfanyl]-1-phenylethanol?
The canonical SMILES for (1R)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methylsulfanyl]-1-phenylethanol is O=S1(=O)N=C(CSC[C@H](O)c2ccccc2)Nc2ccccc21.
What is the InChIKey of (1R)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methylsulfanyl]-1-phenylethanol?
The InChIKey is PPSOIFBNHUNUBE-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H16N2O3S2/c19-14(12-6-2-1-3-7-12)10-22-11-16-17-13-8-4-5-9-15(13)23(20,21)18-16/h1-9,14,19H,10-11H2,(H,17,18)/t14-/m0/s1.
What are the key properties of (1R)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methylsulfanyl]-1-phenylethanol?
(1R)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methylsulfanyl]-1-phenylethanol has a molecular weight of 348.45 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methylsulfanyl]-1-phenylethanol is sourced from PubChem (CID 94819002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).