1-(1,4-thiazepane-4-carbonyl)cyclobutane-1-carbonitrile

C11H16N2OS — CID 78995304

IUPAC1-(1,4-thiazepane-4-carbonyl)cyclobutane-1-carbonitrile
SMILESN#CC1(C(=O)N2CCCSCC2)CCC1
InChIInChI=1S/C11H16N2OS/c12-9-11(3-1-4-11)10(14)13-5-2-7-15-8-6-13/h1-8H2
InChIKeyKLBJTTJIAGVQOX-UHFFFAOYSA-N
MW224.33 g/mol
LogP1.65
Rot. Bonds1

About 1-(1,4-thiazepane-4-carbonyl)cyclobutane-1-carbonitrile

1-(1,4-thiazepane-4-carbonyl)cyclobutane-1-carbonitrile (PubChem CID 78995304) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is 1-(1,4-thiazepane-4-carbonyl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(1,4-thiazepane-4-carbonyl)cyclobutane-1-carbonitrile
PubChem CID78995304
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC Name1-(1,4-thiazepane-4-carbonyl)cyclobutane-1-carbonitrile
SMILESN#CC1(C(=O)N2CCCSCC2)CCC1
InChIInChI=1S/C11H16N2OS/c12-9-11(3-1-4-11)10(14)13-5-2-7-15-8-6-13/h1-8H2
InChIKeyKLBJTTJIAGVQOX-UHFFFAOYSA-N
XLogP1.65
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-thiazepane-4-carbonyl)cyclobutane-1-carbonitrile?
The IUPAC name of 1-(1,4-thiazepane-4-carbonyl)cyclobutane-1-carbonitrile (CID 78995304) is 1-(1,4-thiazepane-4-carbonyl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(1,4-thiazepane-4-carbonyl)cyclobutane-1-carbonitrile?
The canonical SMILES for 1-(1,4-thiazepane-4-carbonyl)cyclobutane-1-carbonitrile is N#CC1(C(=O)N2CCCSCC2)CCC1.
What is the InChIKey of 1-(1,4-thiazepane-4-carbonyl)cyclobutane-1-carbonitrile?
The InChIKey is KLBJTTJIAGVQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS/c12-9-11(3-1-4-11)10(14)13-5-2-7-15-8-6-13/h1-8H2.
What are the key properties of 1-(1,4-thiazepane-4-carbonyl)cyclobutane-1-carbonitrile?
1-(1,4-thiazepane-4-carbonyl)cyclobutane-1-carbonitrile has a molecular weight of 224.33 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-thiazepane-4-carbonyl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 78995304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).