2-(4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile

C14H18N2S — CID 84632583

IUPAC2-(4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile
SMILESCC(C)c1cccc2c1N(C)C(CC#N)CS2
InChIInChI=1S/C14H18N2S/c1-10(2)12-5-4-6-13-14(12)16(3)11(7-8-15)9-17-13/h4-6,10-11H,7,9H2,1-3H3
InChIKeyRPMVMFOSURMNKL-UHFFFAOYSA-N
MW246.38 g/mol
LogP3.63
Rot. Bonds2

About 2-(4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile

2-(4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile (PubChem CID 84632583) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 2-(4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile
PubChem CID84632583
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC Name2-(4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile
SMILESCC(C)c1cccc2c1N(C)C(CC#N)CS2
InChIInChI=1S/C14H18N2S/c1-10(2)12-5-4-6-13-14(12)16(3)11(7-8-15)9-17-13/h4-6,10-11H,7,9H2,1-3H3
InChIKeyRPMVMFOSURMNKL-UHFFFAOYSA-N
XLogP3.63
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 ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile?
The IUPAC name of 2-(4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile (CID 84632583) is 2-(4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile.
What is the SMILES notation for 2-(4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile?
The canonical SMILES for 2-(4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile is CC(C)c1cccc2c1N(C)C(CC#N)CS2.
What is the InChIKey of 2-(4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile?
The InChIKey is RPMVMFOSURMNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S/c1-10(2)12-5-4-6-13-14(12)16(3)11(7-8-15)9-17-13/h4-6,10-11H,7,9H2,1-3H3.
What are the key properties of 2-(4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile?
2-(4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile has a molecular weight of 246.38 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile is sourced from PubChem (CID 84632583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).