2-butyl-4,4-diethyl-2,3-dihydro-1,3-benzothiazine;hydrochloride

C16H26ClNS — CID 3046339

IUPAC2-butyl-4,4-diethyl-2,3-dihydro-1,3-benzothiazine;hydrochloride
SMILESCCCCC1NC(CC)(CC)c2ccccc2S1.Cl
InChIInChI=1S/C16H25NS.ClH/c1-4-7-12-15-17-16(5-2,6-3)13-10-8-9-11-14(13)18-15;/h8-11,15,17H,4-7,12H2,1-3H3;1H
InChIKeyQQYBFTIDXVTXPX-UHFFFAOYSA-N
MW299.91 g/mol
LogP5.34
Rot. Bonds5

About 2-butyl-4,4-diethyl-2,3-dihydro-1,3-benzothiazine;hydrochloride

2-butyl-4,4-diethyl-2,3-dihydro-1,3-benzothiazine;hydrochloride (PubChem CID 3046339) has the molecular formula C16H26ClNS and a molecular weight of 299.91 g/mol. Its IUPAC name is 2-butyl-4,4-diethyl-2,3-dihydro-1,3-benzothiazine;hydrochloride.

Molecular Properties

Compound Name2-butyl-4,4-diethyl-2,3-dihydro-1,3-benzothiazine;hydrochloride
PubChem CID3046339
Molecular FormulaC16H26ClNS
Molecular Weight299.91 g/mol
Exact Mass299.15
IUPAC Name2-butyl-4,4-diethyl-2,3-dihydro-1,3-benzothiazine;hydrochloride
SMILESCCCCC1NC(CC)(CC)c2ccccc2S1.Cl
InChIInChI=1S/C16H25NS.ClH/c1-4-7-12-15-17-16(5-2,6-3)13-10-8-9-11-14(13)18-15;/h8-11,15,17H,4-7,12H2,1-3H3;1H
InChIKeyQQYBFTIDXVTXPX-UHFFFAOYSA-N
XLogP5.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.91
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-4,4-diethyl-2,3-dihydro-1,3-benzothiazine;hydrochloride?
The IUPAC name of 2-butyl-4,4-diethyl-2,3-dihydro-1,3-benzothiazine;hydrochloride (CID 3046339) is 2-butyl-4,4-diethyl-2,3-dihydro-1,3-benzothiazine;hydrochloride.
What is the SMILES notation for 2-butyl-4,4-diethyl-2,3-dihydro-1,3-benzothiazine;hydrochloride?
The canonical SMILES for 2-butyl-4,4-diethyl-2,3-dihydro-1,3-benzothiazine;hydrochloride is CCCCC1NC(CC)(CC)c2ccccc2S1.Cl.
What is the InChIKey of 2-butyl-4,4-diethyl-2,3-dihydro-1,3-benzothiazine;hydrochloride?
The InChIKey is QQYBFTIDXVTXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NS.ClH/c1-4-7-12-15-17-16(5-2,6-3)13-10-8-9-11-14(13)18-15;/h8-11,15,17H,4-7,12H2,1-3H3;1H.
What are the key properties of 2-butyl-4,4-diethyl-2,3-dihydro-1,3-benzothiazine;hydrochloride?
2-butyl-4,4-diethyl-2,3-dihydro-1,3-benzothiazine;hydrochloride has a molecular weight of 299.91 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4,4-diethyl-2,3-dihydro-1,3-benzothiazine;hydrochloride is sourced from PubChem (CID 3046339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).