6-(1-amino-2-sulfanylethyl)-4H-1,4-benzothiazin-3-one

C10H12N2OS2 — CID 116830535

IUPAC6-(1-amino-2-sulfanylethyl)-4H-1,4-benzothiazin-3-one
SMILESNC(CS)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C10H12N2OS2/c11-7(4-14)6-1-2-9-8(3-6)12-10(13)5-15-9/h1-3,7,14H,4-5,11H2,(H,12,13)
InChIKeyPWCSUFDNGITULT-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.66
Rot. Bonds2

About 6-(1-amino-2-sulfanylethyl)-4H-1,4-benzothiazin-3-one

6-(1-amino-2-sulfanylethyl)-4H-1,4-benzothiazin-3-one (PubChem CID 116830535) has the molecular formula C10H12N2OS2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 6-(1-amino-2-sulfanylethyl)-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-(1-amino-2-sulfanylethyl)-4H-1,4-benzothiazin-3-one
PubChem CID116830535
Molecular FormulaC10H12N2OS2
Molecular Weight240.35 g/mol
Exact Mass240.04
IUPAC Name6-(1-amino-2-sulfanylethyl)-4H-1,4-benzothiazin-3-one
SMILESNC(CS)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C10H12N2OS2/c11-7(4-14)6-1-2-9-8(3-6)12-10(13)5-15-9/h1-3,7,14H,4-5,11H2,(H,12,13)
InChIKeyPWCSUFDNGITULT-UHFFFAOYSA-N
XLogP1.66
TPSA55.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-(1-aminopropyl)-4H-1,4-benzothiazin-3-one
CID 82494495
6-[amino(sulfanyl)methyl]-4H-1,4-benzothiazin-3-one
CID 116939513
6-(1,4-diaminopentyl)-4H-1,4-benzothiazin-3-one
CID 116934368
6-[amino(hydroxy)methyl]-4H-1,4-benzothiazin-3-one
CID 116939665
6-[amino(hydrazinyl)methyl]-4H-1,4-benzothiazin-3-one
CID 116947486
6-(4-aminobutan-2-yl)-4H-1,4-benzothiazin-3-one
CID 82496859
6-[1-(dimethylamino)-2-hydroxyethyl]-4H-1,4-benzothiazin-3-one
CID 116857284
6-(sulfanylmethylamino)-4H-1,4-benzothiazin-3-one
CID 115227650
6-(1-bromo-2-oxopropyl)-4H-1,4-benzothiazin-3-one
CID 116859817
6-[1-hydroxy-3-(methylamino)propan-2-yl]-4H-1,4-benzothiazin-3-one
CID 116835522
6-iodo-4H-1,4-benzothiazin-3-one
CID 90281504
6-[(2-aminopropylamino)methyl]-4H-1,4-benzothiazin-3-one
CID 115196564

Frequently Asked Questions

What is the IUPAC name of 6-(1-amino-2-sulfanylethyl)-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-(1-amino-2-sulfanylethyl)-4H-1,4-benzothiazin-3-one (CID 116830535) is 6-(1-amino-2-sulfanylethyl)-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-(1-amino-2-sulfanylethyl)-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-(1-amino-2-sulfanylethyl)-4H-1,4-benzothiazin-3-one is NC(CS)c1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of 6-(1-amino-2-sulfanylethyl)-4H-1,4-benzothiazin-3-one?
The InChIKey is PWCSUFDNGITULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2OS2/c11-7(4-14)6-1-2-9-8(3-6)12-10(13)5-15-9/h1-3,7,14H,4-5,11H2,(H,12,13).
What are the key properties of 6-(1-amino-2-sulfanylethyl)-4H-1,4-benzothiazin-3-one?
6-(1-amino-2-sulfanylethyl)-4H-1,4-benzothiazin-3-one has a molecular weight of 240.35 g/mol, XLogP of 1.66, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-amino-2-sulfanylethyl)-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 116830535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).