6-pentyl-3H-1,3-benzothiazol-2-one

C12H15NOS — CID 10704229

IUPAC6-pentyl-3H-1,3-benzothiazol-2-one
SMILESCCCCCc1ccc2[nH]c(=O)sc2c1
InChIInChI=1S/C12H15NOS/c1-2-3-4-5-9-6-7-10-11(8-9)15-12(14)13-10/h6-8H,2-5H2,1H3,(H,13,14)
InChIKeyMWPBIDRPVPUDQE-UHFFFAOYSA-N
MW221.32 g/mol
LogP3.32
Rot. Bonds4

About 6-pentyl-3H-1,3-benzothiazol-2-one

6-pentyl-3H-1,3-benzothiazol-2-one (PubChem CID 10704229) has the molecular formula C12H15NOS and a molecular weight of 221.32 g/mol. Its IUPAC name is 6-pentyl-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-pentyl-3H-1,3-benzothiazol-2-one
PubChem CID10704229
Molecular FormulaC12H15NOS
Molecular Weight221.32 g/mol
Exact Mass221.09
IUPAC Name6-pentyl-3H-1,3-benzothiazol-2-one
SMILESCCCCCc1ccc2[nH]c(=O)sc2c1
InChIInChI=1S/C12H15NOS/c1-2-3-4-5-9-6-7-10-11(8-9)15-12(14)13-10/h6-8H,2-5H2,1H3,(H,13,14)
InChIKeyMWPBIDRPVPUDQE-UHFFFAOYSA-N
XLogP3.32
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-pentyl-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-pentyl-3H-1,3-benzothiazol-2-one (CID 10704229) is 6-pentyl-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-pentyl-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-pentyl-3H-1,3-benzothiazol-2-one is CCCCCc1ccc2[nH]c(=O)sc2c1.
What is the InChIKey of 6-pentyl-3H-1,3-benzothiazol-2-one?
The InChIKey is MWPBIDRPVPUDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-2-3-4-5-9-6-7-10-11(8-9)15-12(14)13-10/h6-8H,2-5H2,1H3,(H,13,14).
What are the key properties of 6-pentyl-3H-1,3-benzothiazol-2-one?
6-pentyl-3H-1,3-benzothiazol-2-one has a molecular weight of 221.32 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pentyl-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 10704229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).