2-(2-methylpropyl)-3,4,4a,8a-tetrahydro-1λ4,2-benzothiazine 1-oxide

C12H19NOS — CID 70336666

IUPAC2-(2-methylpropyl)-3,4,4a,8a-tetrahydro-1λ4,2-benzothiazine 1-oxide
SMILESCC(C)CN1CCC2C=CC=CC2S1=O
InChIInChI=1S/C12H19NOS/c1-10(2)9-13-8-7-11-5-3-4-6-12(11)15(13)14/h3-6,10-12H,7-9H2,1-2H3
InChIKeyWVYICWFHZUMGIB-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.12
Rot. Bonds2

About 2-(2-methylpropyl)-3,4,4a,8a-tetrahydro-1λ4,2-benzothiazine 1-oxide

2-(2-methylpropyl)-3,4,4a,8a-tetrahydro-1λ4,2-benzothiazine 1-oxide (PubChem CID 70336666) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 2-(2-methylpropyl)-3,4,4a,8a-tetrahydro-1λ4,2-benzothiazine 1-oxide.

Molecular Properties

Compound Name2-(2-methylpropyl)-3,4,4a,8a-tetrahydro-1λ4,2-benzothiazine 1-oxide
PubChem CID70336666
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name2-(2-methylpropyl)-3,4,4a,8a-tetrahydro-1λ4,2-benzothiazine 1-oxide
SMILESCC(C)CN1CCC2C=CC=CC2S1=O
InChIInChI=1S/C12H19NOS/c1-10(2)9-13-8-7-11-5-3-4-6-12(11)15(13)14/h3-6,10-12H,7-9H2,1-2H3
InChIKeyWVYICWFHZUMGIB-UHFFFAOYSA-N
XLogP2.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-3,4,4a,8a-tetrahydro-1λ4,2-benzothiazine 1-oxide?
The IUPAC name of 2-(2-methylpropyl)-3,4,4a,8a-tetrahydro-1λ4,2-benzothiazine 1-oxide (CID 70336666) is 2-(2-methylpropyl)-3,4,4a,8a-tetrahydro-1λ4,2-benzothiazine 1-oxide.
What is the SMILES notation for 2-(2-methylpropyl)-3,4,4a,8a-tetrahydro-1λ4,2-benzothiazine 1-oxide?
The canonical SMILES for 2-(2-methylpropyl)-3,4,4a,8a-tetrahydro-1λ4,2-benzothiazine 1-oxide is CC(C)CN1CCC2C=CC=CC2S1=O.
What is the InChIKey of 2-(2-methylpropyl)-3,4,4a,8a-tetrahydro-1λ4,2-benzothiazine 1-oxide?
The InChIKey is WVYICWFHZUMGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-10(2)9-13-8-7-11-5-3-4-6-12(11)15(13)14/h3-6,10-12H,7-9H2,1-2H3.
What are the key properties of 2-(2-methylpropyl)-3,4,4a,8a-tetrahydro-1λ4,2-benzothiazine 1-oxide?
2-(2-methylpropyl)-3,4,4a,8a-tetrahydro-1λ4,2-benzothiazine 1-oxide has a molecular weight of 225.36 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-3,4,4a,8a-tetrahydro-1λ4,2-benzothiazine 1-oxide is sourced from PubChem (CID 70336666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).