5,6-dibutyl-1,2-benzothiazol-3-one

C15H21NOS — CID 165391065

IUPAC5,6-dibutyl-1,2-benzothiazol-3-one
SMILESCCCCc1cc2s[nH]c(=O)c2cc1CCCC
InChIInChI=1S/C15H21NOS/c1-3-5-7-11-9-13-14(18-16-15(13)17)10-12(11)8-6-4-2/h9-10H,3-8H2,1-2H3,(H,16,17)
InChIKeyVZTWURRKVLAYMY-UHFFFAOYSA-N
MW263.41 g/mol
LogP4.27
Rot. Bonds6

About 5,6-dibutyl-1,2-benzothiazol-3-one

5,6-dibutyl-1,2-benzothiazol-3-one (PubChem CID 165391065) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is 5,6-dibutyl-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name5,6-dibutyl-1,2-benzothiazol-3-one
PubChem CID165391065
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name5,6-dibutyl-1,2-benzothiazol-3-one
SMILESCCCCc1cc2s[nH]c(=O)c2cc1CCCC
InChIInChI=1S/C15H21NOS/c1-3-5-7-11-9-13-14(18-16-15(13)17)10-12(11)8-6-4-2/h9-10H,3-8H2,1-2H3,(H,16,17)
InChIKeyVZTWURRKVLAYMY-UHFFFAOYSA-N
XLogP4.27
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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2,3-dibutylcyclohexa-2,5-diene-1,4-dione
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CID 102373508
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4,5-dibutylphthalic acid
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4,5-dioctyl-1,2-thiazol-3-one
CID 141215517
4-ethyl-1,2-benzothiazol-3-one
CID 70397576
5-butyl-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 5,6-dibutyl-1,2-benzothiazol-3-one?
The IUPAC name of 5,6-dibutyl-1,2-benzothiazol-3-one (CID 165391065) is 5,6-dibutyl-1,2-benzothiazol-3-one.
What is the SMILES notation for 5,6-dibutyl-1,2-benzothiazol-3-one?
The canonical SMILES for 5,6-dibutyl-1,2-benzothiazol-3-one is CCCCc1cc2s[nH]c(=O)c2cc1CCCC.
What is the InChIKey of 5,6-dibutyl-1,2-benzothiazol-3-one?
The InChIKey is VZTWURRKVLAYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS/c1-3-5-7-11-9-13-14(18-16-15(13)17)10-12(11)8-6-4-2/h9-10H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 5,6-dibutyl-1,2-benzothiazol-3-one?
5,6-dibutyl-1,2-benzothiazol-3-one has a molecular weight of 263.41 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dibutyl-1,2-benzothiazol-3-one is sourced from PubChem (CID 165391065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).