3-(5,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol

C13H19NOS — CID 84628954

IUPAC3-(5,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol
SMILESCc1cc(C)c2c(c1)SCC(CCCO)N2
InChIInChI=1S/C13H19NOS/c1-9-6-10(2)13-12(7-9)16-8-11(14-13)4-3-5-15/h6-7,11,14-15H,3-5,8H2,1-2H3
InChIKeyNTJZHXHADJSAKL-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.96
Rot. Bonds3

About 3-(5,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol

3-(5,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol (PubChem CID 84628954) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 3-(5,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol.

Molecular Properties

Compound Name3-(5,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol
PubChem CID84628954
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name3-(5,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol
SMILESCc1cc(C)c2c(c1)SCC(CCCO)N2
InChIInChI=1S/C13H19NOS/c1-9-6-10(2)13-12(7-9)16-8-11(14-13)4-3-5-15/h6-7,11,14-15H,3-5,8H2,1-2H3
InChIKeyNTJZHXHADJSAKL-UHFFFAOYSA-N
XLogP2.96
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol
CID 84628958
3-(5-fluoro-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol
CID 84625319
3-(7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol
CID 84634423
N-methyl-3-(5-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-amine
CID 84628505
3-(6,8-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)-N-methylpropan-1-amine
CID 84634001
3-(5,7-dimethyl-2,3-dihydro-1H-indol-2-yl)propan-1-amine
CID 83860652
2-(5-tert-butyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)ethanol
CID 84634436
N-methyl-3-(6-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-amine
CID 84628599
2-(7-methylsulfanyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)ethanol
CID 84630120
3-(5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile
CID 84627267
N-methyl-1-(5-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)methanamine
CID 84621166
2-(6-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)ethanamine
CID 84621176

Frequently Asked Questions

What is the IUPAC name of 3-(5,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol?
The IUPAC name of 3-(5,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol (CID 84628954) is 3-(5,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol.
What is the SMILES notation for 3-(5,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol?
The canonical SMILES for 3-(5,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol is Cc1cc(C)c2c(c1)SCC(CCCO)N2.
What is the InChIKey of 3-(5,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol?
The InChIKey is NTJZHXHADJSAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-9-6-10(2)13-12(7-9)16-8-11(14-13)4-3-5-15/h6-7,11,14-15H,3-5,8H2,1-2H3.
What are the key properties of 3-(5,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol?
3-(5,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol has a molecular weight of 237.37 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol is sourced from PubChem (CID 84628954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).