4-(7-methyl-1-oxo-1,4-thiazepan-3-yl)benzonitrile

C13H16N2OS — CID 66227383

IUPAC4-(7-methyl-1-oxo-1,4-thiazepan-3-yl)benzonitrile
SMILESCC1CCNC(c2ccc(C#N)cc2)CS1=O
InChIInChI=1S/C13H16N2OS/c1-10-6-7-15-13(9-17(10)16)12-4-2-11(8-14)3-5-12/h2-5,10,13,15H,6-7,9H2,1H3
InChIKeyJYYNTFWPUASKAX-UHFFFAOYSA-N
MW248.35 g/mol
LogP1.73
Rot. Bonds1

About 4-(7-methyl-1-oxo-1,4-thiazepan-3-yl)benzonitrile

4-(7-methyl-1-oxo-1,4-thiazepan-3-yl)benzonitrile (PubChem CID 66227383) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 4-(7-methyl-1-oxo-1,4-thiazepan-3-yl)benzonitrile.

Molecular Properties

Compound Name4-(7-methyl-1-oxo-1,4-thiazepan-3-yl)benzonitrile
PubChem CID66227383
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name4-(7-methyl-1-oxo-1,4-thiazepan-3-yl)benzonitrile
SMILESCC1CCNC(c2ccc(C#N)cc2)CS1=O
InChIInChI=1S/C13H16N2OS/c1-10-6-7-15-13(9-17(10)16)12-4-2-11(8-14)3-5-12/h2-5,10,13,15H,6-7,9H2,1H3
InChIKeyJYYNTFWPUASKAX-UHFFFAOYSA-N
XLogP1.73
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(7-methyl-1-oxo-1,4-thiazepan-3-yl)benzonitrile?
The IUPAC name of 4-(7-methyl-1-oxo-1,4-thiazepan-3-yl)benzonitrile (CID 66227383) is 4-(7-methyl-1-oxo-1,4-thiazepan-3-yl)benzonitrile.
What is the SMILES notation for 4-(7-methyl-1-oxo-1,4-thiazepan-3-yl)benzonitrile?
The canonical SMILES for 4-(7-methyl-1-oxo-1,4-thiazepan-3-yl)benzonitrile is CC1CCNC(c2ccc(C#N)cc2)CS1=O.
What is the InChIKey of 4-(7-methyl-1-oxo-1,4-thiazepan-3-yl)benzonitrile?
The InChIKey is JYYNTFWPUASKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-10-6-7-15-13(9-17(10)16)12-4-2-11(8-14)3-5-12/h2-5,10,13,15H,6-7,9H2,1H3.
What are the key properties of 4-(7-methyl-1-oxo-1,4-thiazepan-3-yl)benzonitrile?
4-(7-methyl-1-oxo-1,4-thiazepan-3-yl)benzonitrile has a molecular weight of 248.35 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-methyl-1-oxo-1,4-thiazepan-3-yl)benzonitrile is sourced from PubChem (CID 66227383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).