(3S)-3-(4-methylsulfanylphenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C14H14N2O2S2 — CID 92715091

IUPAC(3S)-3-(4-methylsulfanylphenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCSc1ccc([C@H]2Nc3ccccc3S(=O)(=O)N2)cc1
InChIInChI=1S/C14H14N2O2S2/c1-19-11-8-6-10(7-9-11)14-15-12-4-2-3-5-13(12)20(17,18)16-14/h2-9,14-16H,1H3/t14-/m0/s1
InChIKeyNPUDSILQQWQDPX-AWEZNQCLSA-N
MW306.41 g/mol
LogP2.81
Rot. Bonds2

About (3S)-3-(4-methylsulfanylphenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide

(3S)-3-(4-methylsulfanylphenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 92715091) has the molecular formula C14H14N2O2S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is (3S)-3-(4-methylsulfanylphenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-(4-methylsulfanylphenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID92715091
Molecular FormulaC14H14N2O2S2
Molecular Weight306.41 g/mol
Exact Mass306.05
IUPAC Name(3S)-3-(4-methylsulfanylphenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCSc1ccc([C@H]2Nc3ccccc3S(=O)(=O)N2)cc1
InChIInChI=1S/C14H14N2O2S2/c1-19-11-8-6-10(7-9-11)14-15-12-4-2-3-5-13(12)20(17,18)16-14/h2-9,14-16H,1H3/t14-/m0/s1
InChIKeyNPUDSILQQWQDPX-AWEZNQCLSA-N
XLogP2.81
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-methylsulfanylphenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of (3S)-3-(4-methylsulfanylphenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 92715091) is (3S)-3-(4-methylsulfanylphenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for (3S)-3-(4-methylsulfanylphenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for (3S)-3-(4-methylsulfanylphenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide is CSc1ccc([C@H]2Nc3ccccc3S(=O)(=O)N2)cc1.
What is the InChIKey of (3S)-3-(4-methylsulfanylphenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is NPUDSILQQWQDPX-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H14N2O2S2/c1-19-11-8-6-10(7-9-11)14-15-12-4-2-3-5-13(12)20(17,18)16-14/h2-9,14-16H,1H3/t14-/m0/s1.
What are the key properties of (3S)-3-(4-methylsulfanylphenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
(3S)-3-(4-methylsulfanylphenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 306.41 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-methylsulfanylphenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 92715091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).