6-pentyl-2H-1λ4,2-benzothiazine 1-oxide

C13H17NOS — CID 69460967

IUPAC6-pentyl-2H-1λ4,2-benzothiazine 1-oxide
SMILESCCCCCc1ccc2c(c1)C=CNS2=O
InChIInChI=1S/C13H17NOS/c1-2-3-4-5-11-6-7-13-12(10-11)8-9-14-16(13)15/h6-10,14H,2-5H2,1H3
InChIKeyNIRDLQBVOGVZFO-UHFFFAOYSA-N
MW235.35 g/mol
LogP3.02
Rot. Bonds4

About 6-pentyl-2H-1λ4,2-benzothiazine 1-oxide

6-pentyl-2H-1λ4,2-benzothiazine 1-oxide (PubChem CID 69460967) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 6-pentyl-2H-1λ4,2-benzothiazine 1-oxide.

Molecular Properties

Compound Name6-pentyl-2H-1λ4,2-benzothiazine 1-oxide
PubChem CID69460967
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name6-pentyl-2H-1λ4,2-benzothiazine 1-oxide
SMILESCCCCCc1ccc2c(c1)C=CNS2=O
InChIInChI=1S/C13H17NOS/c1-2-3-4-5-11-6-7-13-12(10-11)8-9-14-16(13)15/h6-10,14H,2-5H2,1H3
InChIKeyNIRDLQBVOGVZFO-UHFFFAOYSA-N
XLogP3.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-2H-1λ4,2-benzothiazine 1-oxide?
The IUPAC name of 6-pentyl-2H-1λ4,2-benzothiazine 1-oxide (CID 69460967) is 6-pentyl-2H-1λ4,2-benzothiazine 1-oxide.
What is the SMILES notation for 6-pentyl-2H-1λ4,2-benzothiazine 1-oxide?
The canonical SMILES for 6-pentyl-2H-1λ4,2-benzothiazine 1-oxide is CCCCCc1ccc2c(c1)C=CNS2=O.
What is the InChIKey of 6-pentyl-2H-1λ4,2-benzothiazine 1-oxide?
The InChIKey is NIRDLQBVOGVZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-2-3-4-5-11-6-7-13-12(10-11)8-9-14-16(13)15/h6-10,14H,2-5H2,1H3.
What are the key properties of 6-pentyl-2H-1λ4,2-benzothiazine 1-oxide?
6-pentyl-2H-1λ4,2-benzothiazine 1-oxide has a molecular weight of 235.35 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pentyl-2H-1λ4,2-benzothiazine 1-oxide is sourced from PubChem (CID 69460967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).