(7-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)methanol

C14H21NOS — CID 84634425

IUPAC(7-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)methanol
SMILESCC1Nc2ccc(C(C)(C)C)cc2SC1CO
InChIInChI=1S/C14H21NOS/c1-9-13(8-16)17-12-7-10(14(2,3)4)5-6-11(12)15-9/h5-7,9,13,15-16H,8H2,1-4H3
InChIKeyYLKBMFWMYXAYIG-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.25
Rot. Bonds1

About (7-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)methanol

(7-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)methanol (PubChem CID 84634425) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is (7-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)methanol.

Molecular Properties

Compound Name(7-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)methanol
PubChem CID84634425
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name(7-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)methanol
SMILESCC1Nc2ccc(C(C)(C)C)cc2SC1CO
InChIInChI=1S/C14H21NOS/c1-9-13(8-16)17-12-7-10(14(2,3)4)5-6-11(12)15-9/h5-7,9,13,15-16H,8H2,1-4H3
InChIKeyYLKBMFWMYXAYIG-UHFFFAOYSA-N
XLogP3.25
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
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

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Frequently Asked Questions

What is the IUPAC name of (7-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)methanol?
The IUPAC name of (7-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)methanol (CID 84634425) is (7-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)methanol.
What is the SMILES notation for (7-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)methanol?
The canonical SMILES for (7-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)methanol is CC1Nc2ccc(C(C)(C)C)cc2SC1CO.
What is the InChIKey of (7-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)methanol?
The InChIKey is YLKBMFWMYXAYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-9-13(8-16)17-12-7-10(14(2,3)4)5-6-11(12)15-9/h5-7,9,13,15-16H,8H2,1-4H3.
What are the key properties of (7-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)methanol?
(7-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)methanol has a molecular weight of 251.39 g/mol, XLogP of 3.25, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)methanol is sourced from PubChem (CID 84634425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).