3-(4,5,8-trimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)propanenitrile

C14H18N2S — CID 84632601

IUPAC3-(4,5,8-trimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)propanenitrile
SMILESCc1ccc(C)c2c1SCC(CCC#N)N2C
InChIInChI=1S/C14H18N2S/c1-10-6-7-11(2)14-13(10)16(3)12(9-17-14)5-4-8-15/h6-7,12H,4-5,9H2,1-3H3
InChIKeyLWNSQXYMSAJLDH-UHFFFAOYSA-N
MW246.38 g/mol
LogP3.52
Rot. Bonds2

About 3-(4,5,8-trimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)propanenitrile

3-(4,5,8-trimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)propanenitrile (PubChem CID 84632601) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 3-(4,5,8-trimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)propanenitrile.

Molecular Properties

Compound Name3-(4,5,8-trimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)propanenitrile
PubChem CID84632601
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC Name3-(4,5,8-trimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)propanenitrile
SMILESCc1ccc(C)c2c1SCC(CCC#N)N2C
InChIInChI=1S/C14H18N2S/c1-10-6-7-11(2)14-13(10)16(3)12(9-17-14)5-4-8-15/h6-7,12H,4-5,9H2,1-3H3
InChIKeyLWNSQXYMSAJLDH-UHFFFAOYSA-N
XLogP3.52
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5,8-trimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)propanenitrile?
The IUPAC name of 3-(4,5,8-trimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)propanenitrile (CID 84632601) is 3-(4,5,8-trimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)propanenitrile.
What is the SMILES notation for 3-(4,5,8-trimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)propanenitrile?
The canonical SMILES for 3-(4,5,8-trimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)propanenitrile is Cc1ccc(C)c2c1SCC(CCC#N)N2C.
What is the InChIKey of 3-(4,5,8-trimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)propanenitrile?
The InChIKey is LWNSQXYMSAJLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S/c1-10-6-7-11(2)14-13(10)16(3)12(9-17-14)5-4-8-15/h6-7,12H,4-5,9H2,1-3H3.
What are the key properties of 3-(4,5,8-trimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)propanenitrile?
3-(4,5,8-trimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)propanenitrile has a molecular weight of 246.38 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5,8-trimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)propanenitrile is sourced from PubChem (CID 84632601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).