3-butyl-4-hydroxy-6-nitro-4H-1,3-benzothiazine-2-thione

C12H14N2O3S2 — CID 132555316

IUPAC3-butyl-4-hydroxy-6-nitro-4H-1,3-benzothiazine-2-thione
SMILESCCCCN1C(=S)Sc2ccc([N+](=O)[O-])cc2C1O
InChIInChI=1S/C12H14N2O3S2/c1-2-3-6-13-11(15)9-7-8(14(16)17)4-5-10(9)19-12(13)18/h4-5,7,11,15H,2-3,6H2,1H3
InChIKeyTZFUNRLWBWVLIE-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.08
Rot. Bonds4

About 3-butyl-4-hydroxy-6-nitro-4H-1,3-benzothiazine-2-thione

3-butyl-4-hydroxy-6-nitro-4H-1,3-benzothiazine-2-thione (PubChem CID 132555316) has the molecular formula C12H14N2O3S2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 3-butyl-4-hydroxy-6-nitro-4H-1,3-benzothiazine-2-thione.

Molecular Properties

Compound Name3-butyl-4-hydroxy-6-nitro-4H-1,3-benzothiazine-2-thione
PubChem CID132555316
Molecular FormulaC12H14N2O3S2
Molecular Weight298.39 g/mol
Exact Mass298.04
IUPAC Name3-butyl-4-hydroxy-6-nitro-4H-1,3-benzothiazine-2-thione
SMILESCCCCN1C(=S)Sc2ccc([N+](=O)[O-])cc2C1O
InChIInChI=1S/C12H14N2O3S2/c1-2-3-6-13-11(15)9-7-8(14(16)17)4-5-10(9)19-12(13)18/h4-5,7,11,15H,2-3,6H2,1H3
InChIKeyTZFUNRLWBWVLIE-UHFFFAOYSA-N
XLogP3.08
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-3-[(4-methoxyphenyl)methyl]-6-nitro-4H-1,3-benzothiazine-2-thione
CID 132555313
3-[(2-bromophenyl)methyl]-4-hydroxy-6-nitro-4H-1,3-benzothiazine-2-thione
CID 132555315
3-butyl-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3115064
3-butyl-2-(2-methyl-4-nitrophenyl)imino-4-(2-methylpropyl)-1,3-thiazolidin-5-one
CID 142006988
(9R)-2-(3-chlorophenyl)-7-nitro-9H-[1,2,4]triazolo[5,1-b][1,3]benzothiazin-9-ol
CID 126279189
(5E)-5-[(3-nitrophenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6303359
3-hexyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3656001
2-butyl-3,3-dimethyl-5-nitro-2H-1-benzothiophene
CID 174355502
2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-nitro-1,3-benzodithiole
CID 71441128
(2S)-3-acetyl-1-butyl-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 7395129
2-(butoxymethyl)-4-nitrophenol
CID 177163753
6-nitro-3,4-dihydro-2H-thiochromen-4-ol
CID 130137681

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-hydroxy-6-nitro-4H-1,3-benzothiazine-2-thione?
The IUPAC name of 3-butyl-4-hydroxy-6-nitro-4H-1,3-benzothiazine-2-thione (CID 132555316) is 3-butyl-4-hydroxy-6-nitro-4H-1,3-benzothiazine-2-thione.
What is the SMILES notation for 3-butyl-4-hydroxy-6-nitro-4H-1,3-benzothiazine-2-thione?
The canonical SMILES for 3-butyl-4-hydroxy-6-nitro-4H-1,3-benzothiazine-2-thione is CCCCN1C(=S)Sc2ccc([N+](=O)[O-])cc2C1O.
What is the InChIKey of 3-butyl-4-hydroxy-6-nitro-4H-1,3-benzothiazine-2-thione?
The InChIKey is TZFUNRLWBWVLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S2/c1-2-3-6-13-11(15)9-7-8(14(16)17)4-5-10(9)19-12(13)18/h4-5,7,11,15H,2-3,6H2,1H3.
What are the key properties of 3-butyl-4-hydroxy-6-nitro-4H-1,3-benzothiazine-2-thione?
3-butyl-4-hydroxy-6-nitro-4H-1,3-benzothiazine-2-thione has a molecular weight of 298.39 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-hydroxy-6-nitro-4H-1,3-benzothiazine-2-thione is sourced from PubChem (CID 132555316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).