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

C14H22ClNS — CID 3046337

IUPAC2-butyl-4,4-dimethyl-2,3-dihydro-1,3-benzothiazine;hydrochloride
SMILESCCCCC1NC(C)(C)c2ccccc2S1.Cl
InChIInChI=1S/C14H21NS.ClH/c1-4-5-10-13-15-14(2,3)11-8-6-7-9-12(11)16-13;/h6-9,13,15H,4-5,10H2,1-3H3;1H
InChIKeyLSWRIBWDUIIZBA-UHFFFAOYSA-N
MW271.86 g/mol
LogP4.56
Rot. Bonds3

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

2-butyl-4,4-dimethyl-2,3-dihydro-1,3-benzothiazine;hydrochloride (PubChem CID 3046337) has the molecular formula C14H22ClNS and a molecular weight of 271.86 g/mol. Its IUPAC name is 2-butyl-4,4-dimethyl-2,3-dihydro-1,3-benzothiazine;hydrochloride.

Molecular Properties

Compound Name2-butyl-4,4-dimethyl-2,3-dihydro-1,3-benzothiazine;hydrochloride
PubChem CID3046337
Molecular FormulaC14H22ClNS
Molecular Weight271.86 g/mol
Exact Mass271.12
IUPAC Name2-butyl-4,4-dimethyl-2,3-dihydro-1,3-benzothiazine;hydrochloride
SMILESCCCCC1NC(C)(C)c2ccccc2S1.Cl
InChIInChI=1S/C14H21NS.ClH/c1-4-5-10-13-15-14(2,3)11-8-6-7-9-12(11)16-13;/h6-9,13,15H,4-5,10H2,1-3H3;1H
InChIKeyLSWRIBWDUIIZBA-UHFFFAOYSA-N
XLogP4.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.86
LogP ≤ 54.56
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-dimethyl-2,3-dihydro-1,3-benzothiazine;hydrochloride?
The IUPAC name of 2-butyl-4,4-dimethyl-2,3-dihydro-1,3-benzothiazine;hydrochloride (CID 3046337) is 2-butyl-4,4-dimethyl-2,3-dihydro-1,3-benzothiazine;hydrochloride.
What is the SMILES notation for 2-butyl-4,4-dimethyl-2,3-dihydro-1,3-benzothiazine;hydrochloride?
The canonical SMILES for 2-butyl-4,4-dimethyl-2,3-dihydro-1,3-benzothiazine;hydrochloride is CCCCC1NC(C)(C)c2ccccc2S1.Cl.
What is the InChIKey of 2-butyl-4,4-dimethyl-2,3-dihydro-1,3-benzothiazine;hydrochloride?
The InChIKey is LSWRIBWDUIIZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS.ClH/c1-4-5-10-13-15-14(2,3)11-8-6-7-9-12(11)16-13;/h6-9,13,15H,4-5,10H2,1-3H3;1H.
What are the key properties of 2-butyl-4,4-dimethyl-2,3-dihydro-1,3-benzothiazine;hydrochloride?
2-butyl-4,4-dimethyl-2,3-dihydro-1,3-benzothiazine;hydrochloride has a molecular weight of 271.86 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4,4-dimethyl-2,3-dihydro-1,3-benzothiazine;hydrochloride is sourced from PubChem (CID 3046337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).