4-(3,3-dimethylbutyl)-1,4-benzothiazin-3-one

C14H19NOS — CID 129255478

IUPAC4-(3,3-dimethylbutyl)-1,4-benzothiazin-3-one
SMILESCC(C)(C)CCN1C(=O)CSc2ccccc21
InChIInChI=1S/C14H19NOS/c1-14(2,3)8-9-15-11-6-4-5-7-12(11)17-10-13(15)16/h4-7H,8-10H2,1-3H3
InChIKeyCHJXRZOTPUFARW-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.56
Rot. Bonds2

About 4-(3,3-dimethylbutyl)-1,4-benzothiazin-3-one

4-(3,3-dimethylbutyl)-1,4-benzothiazin-3-one (PubChem CID 129255478) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 4-(3,3-dimethylbutyl)-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-(3,3-dimethylbutyl)-1,4-benzothiazin-3-one
PubChem CID129255478
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name4-(3,3-dimethylbutyl)-1,4-benzothiazin-3-one
SMILESCC(C)(C)CCN1C(=O)CSc2ccccc21
InChIInChI=1S/C14H19NOS/c1-14(2,3)8-9-15-11-6-4-5-7-12(11)17-10-13(15)16/h4-7H,8-10H2,1-3H3
InChIKeyCHJXRZOTPUFARW-UHFFFAOYSA-N
XLogP3.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-aminoethyl)-1,4-benzothiazin-3-one
CID 29021484
4-[(4-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 774117
4-[2-(2-aminoethoxy)ethyl]-1,4-benzothiazin-3-one
CID 84616470
4-tert-butyl-N'-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoyl]benzohydrazide
CID 9327474
4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1,4-benzothiazin-3-one
CID 42786230
4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,4-benzothiazin-3-one
CID 72930321
N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 119653152
N-(2-ethylphenyl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 9192811
5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one
CID 43953804
N-cyclopropyl-4-(3-oxo-1,4-benzothiazin-4-yl)butanamide
CID 42786222
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922119
4-(pyrrolidin-3-ylmethyl)-1,4-benzothiazin-3-one;hydrochloride
CID 154900385

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutyl)-1,4-benzothiazin-3-one?
The IUPAC name of 4-(3,3-dimethylbutyl)-1,4-benzothiazin-3-one (CID 129255478) is 4-(3,3-dimethylbutyl)-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-(3,3-dimethylbutyl)-1,4-benzothiazin-3-one?
The canonical SMILES for 4-(3,3-dimethylbutyl)-1,4-benzothiazin-3-one is CC(C)(C)CCN1C(=O)CSc2ccccc21.
What is the InChIKey of 4-(3,3-dimethylbutyl)-1,4-benzothiazin-3-one?
The InChIKey is CHJXRZOTPUFARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-14(2,3)8-9-15-11-6-4-5-7-12(11)17-10-13(15)16/h4-7H,8-10H2,1-3H3.
What are the key properties of 4-(3,3-dimethylbutyl)-1,4-benzothiazin-3-one?
4-(3,3-dimethylbutyl)-1,4-benzothiazin-3-one has a molecular weight of 249.38 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutyl)-1,4-benzothiazin-3-one is sourced from PubChem (CID 129255478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).