4-methylsulfinyl-2,3-dihydro-1,4-benzothiazin-6-amine

C9H12N2OS2 — CID 130948751

IUPAC4-methylsulfinyl-2,3-dihydro-1,4-benzothiazin-6-amine
SMILESCS(=O)N1CCSc2ccc(N)cc21
InChIInChI=1S/C9H12N2OS2/c1-14(12)11-4-5-13-9-3-2-7(10)6-8(9)11/h2-3,6H,4-5,10H2,1H3
InChIKeyUGTVFULLAKDUQU-UHFFFAOYSA-N
MW228.34 g/mol
LogP1.47
Rot. Bonds1

About 4-methylsulfinyl-2,3-dihydro-1,4-benzothiazin-6-amine

4-methylsulfinyl-2,3-dihydro-1,4-benzothiazin-6-amine (PubChem CID 130948751) has the molecular formula C9H12N2OS2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 4-methylsulfinyl-2,3-dihydro-1,4-benzothiazin-6-amine.

Molecular Properties

Compound Name4-methylsulfinyl-2,3-dihydro-1,4-benzothiazin-6-amine
PubChem CID130948751
Molecular FormulaC9H12N2OS2
Molecular Weight228.34 g/mol
Exact Mass228.04
IUPAC Name4-methylsulfinyl-2,3-dihydro-1,4-benzothiazin-6-amine
SMILESCS(=O)N1CCSc2ccc(N)cc21
InChIInChI=1S/C9H12N2OS2/c1-14(12)11-4-5-13-9-3-2-7(10)6-8(9)11/h2-3,6H,4-5,10H2,1H3
InChIKeyUGTVFULLAKDUQU-UHFFFAOYSA-N
XLogP1.47
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfinyl-2,3-dihydro-1,4-benzothiazin-6-amine?
The IUPAC name of 4-methylsulfinyl-2,3-dihydro-1,4-benzothiazin-6-amine (CID 130948751) is 4-methylsulfinyl-2,3-dihydro-1,4-benzothiazin-6-amine.
What is the SMILES notation for 4-methylsulfinyl-2,3-dihydro-1,4-benzothiazin-6-amine?
The canonical SMILES for 4-methylsulfinyl-2,3-dihydro-1,4-benzothiazin-6-amine is CS(=O)N1CCSc2ccc(N)cc21.
What is the InChIKey of 4-methylsulfinyl-2,3-dihydro-1,4-benzothiazin-6-amine?
The InChIKey is UGTVFULLAKDUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS2/c1-14(12)11-4-5-13-9-3-2-7(10)6-8(9)11/h2-3,6H,4-5,10H2,1H3.
What are the key properties of 4-methylsulfinyl-2,3-dihydro-1,4-benzothiazin-6-amine?
4-methylsulfinyl-2,3-dihydro-1,4-benzothiazin-6-amine has a molecular weight of 228.34 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfinyl-2,3-dihydro-1,4-benzothiazin-6-amine is sourced from PubChem (CID 130948751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).