2-(1,3-benzothiazol-2-ylsulfanyl)octanoic acid

C15H19NO2S2 — CID 18416965

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)octanoic acid
SMILESCCCCCCC(Sc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C15H19NO2S2/c1-2-3-4-5-10-13(14(17)18)20-15-16-11-8-6-7-9-12(11)19-15/h6-9,13H,2-5,10H2,1H3,(H,17,18)
InChIKeySUNXKJUNOOYRDU-UHFFFAOYSA-N
MW309.46 g/mol
LogP4.81
Rot. Bonds8

About 2-(1,3-benzothiazol-2-ylsulfanyl)octanoic acid

2-(1,3-benzothiazol-2-ylsulfanyl)octanoic acid (PubChem CID 18416965) has the molecular formula C15H19NO2S2 and a molecular weight of 309.46 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)octanoic acid.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)octanoic acid
PubChem CID18416965
Molecular FormulaC15H19NO2S2
Molecular Weight309.46 g/mol
Exact Mass309.09
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)octanoic acid
SMILESCCCCCCC(Sc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C15H19NO2S2/c1-2-3-4-5-10-13(14(17)18)20-15-16-11-8-6-7-9-12(11)19-15/h6-9,13H,2-5,10H2,1H3,(H,17,18)
InChIKeySUNXKJUNOOYRDU-UHFFFAOYSA-N
XLogP4.81
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)pentanedioic acid
CID 19427533
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-3-bromoundecanoate
CID 89263862
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid
CID 29417264
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;octadecanoic acid
CID 174976194
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 60656316
sodium 10-(1,3-benzothiazol-2-ylsulfanyl)-9-hydroxyoctadecanoate
CID 101138311
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 6927172
3-(1,3-benzothiazol-2-ylsulfanyl)-4-[3-(2-hexyldecoxy)propylamino]-4-oxobutanoic acid
CID 59731212
1-(1,3-benzothiazol-2-ylsulfanyl)tetradecan-2-ol
CID 66667655
2-phenylsulfanyltetradecanoic acid
CID 15555175
2-phenylsulfanylheptanoic acid
CID 57359587
S-(1,3-benzothiazol-2-yl) N-octadecylcarbamothioate
CID 71368626

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)octanoic acid?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)octanoic acid (CID 18416965) is 2-(1,3-benzothiazol-2-ylsulfanyl)octanoic acid.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)octanoic acid?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)octanoic acid is CCCCCCC(Sc1nc2ccccc2s1)C(=O)O.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)octanoic acid?
The InChIKey is SUNXKJUNOOYRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S2/c1-2-3-4-5-10-13(14(17)18)20-15-16-11-8-6-7-9-12(11)19-15/h6-9,13H,2-5,10H2,1H3,(H,17,18).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)octanoic acid?
2-(1,3-benzothiazol-2-ylsulfanyl)octanoic acid has a molecular weight of 309.46 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)octanoic acid is sourced from PubChem (CID 18416965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).