3-(5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol

C13H19NOS — CID 84628958

IUPAC3-(5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol
SMILESCc1ccc2c(c1C)NC(CCCO)CS2
InChIInChI=1S/C13H19NOS/c1-9-5-6-12-13(10(9)2)14-11(8-16-12)4-3-7-15/h5-6,11,14-15H,3-4,7-8H2,1-2H3
InChIKeyCMOUIXRYUQFRMK-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.96
Rot. Bonds3

About 3-(5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol

3-(5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol (PubChem CID 84628958) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 3-(5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol.

Molecular Properties

Compound Name3-(5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol
PubChem CID84628958
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name3-(5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol
SMILESCc1ccc2c(c1C)NC(CCCO)CS2
InChIInChI=1S/C13H19NOS/c1-9-5-6-12-13(10(9)2)14-11(8-16-12)4-3-7-15/h5-6,11,14-15H,3-4,7-8H2,1-2H3
InChIKeyCMOUIXRYUQFRMK-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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Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol?
The IUPAC name of 3-(5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol (CID 84628958) is 3-(5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol.
What is the SMILES notation for 3-(5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol?
The canonical SMILES for 3-(5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol is Cc1ccc2c(c1C)NC(CCCO)CS2.
What is the InChIKey of 3-(5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol?
The InChIKey is CMOUIXRYUQFRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-9-5-6-12-13(10(9)2)14-11(8-16-12)4-3-7-15/h5-6,11,14-15H,3-4,7-8H2,1-2H3.
What are the key properties of 3-(5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol?
3-(5,6-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-(5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol is sourced from PubChem (CID 84628958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).