6-[2-(sulfanylmethylamino)ethyl]-4H-1,4-benzothiazin-3-one

C11H14N2OS2 — CID 115228287

IUPAC6-[2-(sulfanylmethylamino)ethyl]-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(CCNCS)cc2N1
InChIInChI=1S/C11H14N2OS2/c14-11-6-16-10-2-1-8(3-4-12-7-15)5-9(10)13-11/h1-2,5,12,15H,3-4,6-7H2,(H,13,14)
InChIKeyLFUXRAAVDHAVDR-UHFFFAOYSA-N
MW254.38 g/mol
LogP1.75
Rot. Bonds4

About 6-[2-(sulfanylmethylamino)ethyl]-4H-1,4-benzothiazin-3-one

6-[2-(sulfanylmethylamino)ethyl]-4H-1,4-benzothiazin-3-one (PubChem CID 115228287) has the molecular formula C11H14N2OS2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 6-[2-(sulfanylmethylamino)ethyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[2-(sulfanylmethylamino)ethyl]-4H-1,4-benzothiazin-3-one
PubChem CID115228287
Molecular FormulaC11H14N2OS2
Molecular Weight254.38 g/mol
Exact Mass254.05
IUPAC Name6-[2-(sulfanylmethylamino)ethyl]-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(CCNCS)cc2N1
InChIInChI=1S/C11H14N2OS2/c14-11-6-16-10-2-1-8(3-4-12-7-15)5-9(10)13-11/h1-2,5,12,15H,3-4,6-7H2,(H,13,14)
InChIKeyLFUXRAAVDHAVDR-UHFFFAOYSA-N
XLogP1.75
TPSA41.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethylamino]propanenitrile
CID 115231132
6-[2-(cyclopropylamino)ethyl]-4H-1,4-benzothiazin-3-one
CID 82480367
N-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]methanesulfonamide
CID 110790838
2,2-dimethyl-N-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]propanamide
CID 110790796
6-[(2-aminoethylamino)methyl]-4H-1,4-benzothiazin-3-one
CID 115195329
6-(sulfanylmethylamino)-4H-1,4-benzothiazin-3-one
CID 115227650
N-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]cyclopentanecarboxamide
CID 110790797
6-[(3-aminopropylamino)methyl]-4H-1,4-benzothiazin-3-one
CID 115197218
2-methyl-6-[2-(sulfanylmethylamino)ethyl]-4H-1,4-benzothiazin-3-one
CID 115228289
1-cyclopentyl-3-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]urea
CID 110776133
6-[2-[ethyl(methyl)amino]ethyl]-4H-1,4-benzothiazin-3-one
CID 115259622
2-(2-methylphenyl)-N-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]acetamide
CID 110790833

Frequently Asked Questions

What is the IUPAC name of 6-[2-(sulfanylmethylamino)ethyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[2-(sulfanylmethylamino)ethyl]-4H-1,4-benzothiazin-3-one (CID 115228287) is 6-[2-(sulfanylmethylamino)ethyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[2-(sulfanylmethylamino)ethyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[2-(sulfanylmethylamino)ethyl]-4H-1,4-benzothiazin-3-one is O=C1CSc2ccc(CCNCS)cc2N1.
What is the InChIKey of 6-[2-(sulfanylmethylamino)ethyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is LFUXRAAVDHAVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS2/c14-11-6-16-10-2-1-8(3-4-12-7-15)5-9(10)13-11/h1-2,5,12,15H,3-4,6-7H2,(H,13,14).
What are the key properties of 6-[2-(sulfanylmethylamino)ethyl]-4H-1,4-benzothiazin-3-one?
6-[2-(sulfanylmethylamino)ethyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 254.38 g/mol, XLogP of 1.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(sulfanylmethylamino)ethyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 115228287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).