3-butoxy-2-phenyl-1,3-benzothiazol-3-ium

C17H18NOS+ — CID 58571772

IUPAC3-butoxy-2-phenyl-1,3-benzothiazol-3-ium
SMILESCCCCO[n+]1c(-c2ccccc2)sc2ccccc21
InChIInChI=1S/C17H18NOS/c1-2-3-13-19-18-15-11-7-8-12-16(15)20-17(18)14-9-5-4-6-10-14/h4-12H,2-3,13H2,1H3/q+1
InChIKeyBKTRNCIWCDHIOJ-UHFFFAOYSA-N
MW284.40 g/mol
LogP4.08
Rot. Bonds5

About 3-butoxy-2-phenyl-1,3-benzothiazol-3-ium

3-butoxy-2-phenyl-1,3-benzothiazol-3-ium (PubChem CID 58571772) has the molecular formula C17H18NOS+ and a molecular weight of 284.40 g/mol. Its IUPAC name is 3-butoxy-2-phenyl-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name3-butoxy-2-phenyl-1,3-benzothiazol-3-ium
PubChem CID58571772
Molecular FormulaC17H18NOS+
Molecular Weight284.40 g/mol
Exact Mass284.11
IUPAC Name3-butoxy-2-phenyl-1,3-benzothiazol-3-ium
SMILESCCCCO[n+]1c(-c2ccccc2)sc2ccccc21
InChIInChI=1S/C17H18NOS/c1-2-3-13-19-18-15-11-7-8-12-16(15)20-17(18)14-9-5-4-6-10-14/h4-12H,2-3,13H2,1H3/q+1
InChIKeyBKTRNCIWCDHIOJ-UHFFFAOYSA-N
XLogP4.08
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(1-hexylpyridin-1-ium-4-yl)-3-methyl-1,3-benzothiazol-3-ium ditetrafluoroborate
CID 164517972
CID 68601323
CID 68601323
1-pentoxy-4-phenylbenzene
CID 7021155
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
3-[(4-octadecoxyphenyl)methyl]-1,3-benzothiazol-3-ium
CID 22342159
pentoxybenzene;undecane
CID 174778179
acetic acid;butoxybenzene
CID 162338086
dodecoxybenzene;ethene;hydrate
CID 174804981
ethene;nonoxybenzene;sulfane
CID 174919596
1,1'-biphenyl;hexadecane
CID 173308514
3-methyl-2-(1-phenylpyridin-1-ium-4-yl)-1,3-benzothiazol-3-ium ditetrafluoroborate
CID 164517986
3-butyl-2,5-diphenyl-1,3-thiazol-3-ium-4-olate
CID 10913902

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-2-phenyl-1,3-benzothiazol-3-ium?
The IUPAC name of 3-butoxy-2-phenyl-1,3-benzothiazol-3-ium (CID 58571772) is 3-butoxy-2-phenyl-1,3-benzothiazol-3-ium.
What is the SMILES notation for 3-butoxy-2-phenyl-1,3-benzothiazol-3-ium?
The canonical SMILES for 3-butoxy-2-phenyl-1,3-benzothiazol-3-ium is CCCCO[n+]1c(-c2ccccc2)sc2ccccc21.
What is the InChIKey of 3-butoxy-2-phenyl-1,3-benzothiazol-3-ium?
The InChIKey is BKTRNCIWCDHIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18NOS/c1-2-3-13-19-18-15-11-7-8-12-16(15)20-17(18)14-9-5-4-6-10-14/h4-12H,2-3,13H2,1H3/q+1.
What are the key properties of 3-butoxy-2-phenyl-1,3-benzothiazol-3-ium?
3-butoxy-2-phenyl-1,3-benzothiazol-3-ium has a molecular weight of 284.40 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-2-phenyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 58571772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).