2-(1-methoxybutyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one

C12H17NO2S — CID 116727487

IUPAC2-(1-methoxybutyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESCCCC(OC)c1nc2c(s1)C(=O)CCC2
InChIInChI=1S/C12H17NO2S/c1-3-5-10(15-2)12-13-8-6-4-7-9(14)11(8)16-12/h10H,3-7H2,1-2H3
InChIKeyRFTSDPQDZXJCKR-UHFFFAOYSA-N
MW239.34 g/mol
LogP3.15
Rot. Bonds4

About 2-(1-methoxybutyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one

2-(1-methoxybutyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one (PubChem CID 116727487) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-(1-methoxybutyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-(1-methoxybutyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
PubChem CID116727487
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name2-(1-methoxybutyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESCCCC(OC)c1nc2c(s1)C(=O)CCC2
InChIInChI=1S/C12H17NO2S/c1-3-5-10(15-2)12-13-8-6-4-7-9(14)11(8)16-12/h10H,3-7H2,1-2H3
InChIKeyRFTSDPQDZXJCKR-UHFFFAOYSA-N
XLogP3.15
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxybutyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The IUPAC name of 2-(1-methoxybutyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one (CID 116727487) is 2-(1-methoxybutyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-(1-methoxybutyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The canonical SMILES for 2-(1-methoxybutyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one is CCCC(OC)c1nc2c(s1)C(=O)CCC2.
What is the InChIKey of 2-(1-methoxybutyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The InChIKey is RFTSDPQDZXJCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-3-5-10(15-2)12-13-8-6-4-7-9(14)11(8)16-12/h10H,3-7H2,1-2H3.
What are the key properties of 2-(1-methoxybutyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
2-(1-methoxybutyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one has a molecular weight of 239.34 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxybutyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one is sourced from PubChem (CID 116727487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).