1-butan-2-ylphenothiazin-5-ium

C16H16NS+ — CID 89077309

IUPAC1-butan-2-ylphenothiazin-5-ium
SMILESCCC(C)c1cccc2[s+]c3ccccc3nc12
InChIInChI=1S/C16H16NS/c1-3-11(2)12-7-6-10-15-16(12)17-13-8-4-5-9-14(13)18-15/h4-11H,3H2,1-2H3/q+1
InChIKeyKEINIOJCJOCQPT-UHFFFAOYSA-N
MW254.38 g/mol
LogP5.24
Rot. Bonds2

About 1-butan-2-ylphenothiazin-5-ium

1-butan-2-ylphenothiazin-5-ium (PubChem CID 89077309) has the molecular formula C16H16NS+ and a molecular weight of 254.38 g/mol. Its IUPAC name is 1-butan-2-ylphenothiazin-5-ium.

Molecular Properties

Compound Name1-butan-2-ylphenothiazin-5-ium
PubChem CID89077309
Molecular FormulaC16H16NS+
Molecular Weight254.38 g/mol
Exact Mass254.10
IUPAC Name1-butan-2-ylphenothiazin-5-ium
SMILESCCC(C)c1cccc2[s+]c3ccccc3nc12
InChIInChI=1S/C16H16NS/c1-3-11(2)12-7-6-10-15-16(12)17-13-8-4-5-9-14(13)18-15/h4-11H,3H2,1-2H3/q+1
InChIKeyKEINIOJCJOCQPT-UHFFFAOYSA-N
XLogP5.24
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.38
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-butan-2-ylphenothiazin-5-ium iodide
CID 89077308
5-butan-2-ylquinoxaline
CID 123654553
5-butan-2-yl-3-methyl-2-phenylquinoxaline
CID 91110589
1-butan-2-yl-2-[(2-butan-2-ylphenyl)disulfanyl]benzene
CID 87179249
7-butan-2-yl-2-propan-2-ylindazole
CID 166090913
4-propan-2-ylacridine
CID 87209750
1-butan-2-yl-2-propan-2-ylbenzene;ethane
CID 143715642
(2-butan-2-ylphenyl)-trimethylsilane
CID 140917307
3-butan-2-ylquinolin-2-amine
CID 118184851
1-[(2R)-butan-2-yl]naphthalene;pentane
CID 142150914
4-butan-2-yl-9,9-dimethylfluorene
CID 145292026
2-butan-2-yl-3-propan-2-ylquinoxaline
CID 129014363

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylphenothiazin-5-ium?
The IUPAC name of 1-butan-2-ylphenothiazin-5-ium (CID 89077309) is 1-butan-2-ylphenothiazin-5-ium.
What is the SMILES notation for 1-butan-2-ylphenothiazin-5-ium?
The canonical SMILES for 1-butan-2-ylphenothiazin-5-ium is CCC(C)c1cccc2[s+]c3ccccc3nc12.
What is the InChIKey of 1-butan-2-ylphenothiazin-5-ium?
The InChIKey is KEINIOJCJOCQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16NS/c1-3-11(2)12-7-6-10-15-16(12)17-13-8-4-5-9-14(13)18-15/h4-11H,3H2,1-2H3/q+1.
What are the key properties of 1-butan-2-ylphenothiazin-5-ium?
1-butan-2-ylphenothiazin-5-ium has a molecular weight of 254.38 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylphenothiazin-5-ium is sourced from PubChem (CID 89077309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).