2-(5-tert-butyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)ethanol

C14H21NOS — CID 84634436

IUPAC2-(5-tert-butyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)ethanol
SMILESCC(C)(C)c1cccc2c1NC(CCO)CS2
InChIInChI=1S/C14H21NOS/c1-14(2,3)11-5-4-6-12-13(11)15-10(7-8-16)9-17-12/h4-6,10,15-16H,7-9H2,1-3H3
InChIKeyOBUSMXMSGJZJMT-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.25
Rot. Bonds2

About 2-(5-tert-butyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)ethanol

2-(5-tert-butyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)ethanol (PubChem CID 84634436) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 2-(5-tert-butyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)ethanol.

Molecular Properties

Compound Name2-(5-tert-butyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)ethanol
PubChem CID84634436
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name2-(5-tert-butyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)ethanol
SMILESCC(C)(C)c1cccc2c1NC(CCO)CS2
InChIInChI=1S/C14H21NOS/c1-14(2,3)11-5-4-6-12-13(11)15-10(7-8-16)9-17-12/h4-6,10,15-16H,7-9H2,1-3H3
InChIKeyOBUSMXMSGJZJMT-UHFFFAOYSA-N
XLogP3.25
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(5-tert-butyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)ethanol?
The IUPAC name of 2-(5-tert-butyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)ethanol (CID 84634436) is 2-(5-tert-butyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)ethanol.
What is the SMILES notation for 2-(5-tert-butyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)ethanol?
The canonical SMILES for 2-(5-tert-butyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)ethanol is CC(C)(C)c1cccc2c1NC(CCO)CS2.
What is the InChIKey of 2-(5-tert-butyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)ethanol?
The InChIKey is OBUSMXMSGJZJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-14(2,3)11-5-4-6-12-13(11)15-10(7-8-16)9-17-12/h4-6,10,15-16H,7-9H2,1-3H3.
What are the key properties of 2-(5-tert-butyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)ethanol?
2-(5-tert-butyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)ethanol has a molecular weight of 251.39 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)ethanol is sourced from PubChem (CID 84634436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).