3-(cycloheptylamino)thiolane-3-carbonitrile

C12H20N2S — CID 60997553

IUPAC3-(cycloheptylamino)thiolane-3-carbonitrile
SMILESN#CC1(NC2CCCCCC2)CCSC1
InChIInChI=1S/C12H20N2S/c13-9-12(7-8-15-10-12)14-11-5-3-1-2-4-6-11/h11,14H,1-8,10H2
InChIKeyZOLPRPVTUKBBLR-UHFFFAOYSA-N
MW224.37 g/mol
LogP2.70
Rot. Bonds2

About 3-(cycloheptylamino)thiolane-3-carbonitrile

3-(cycloheptylamino)thiolane-3-carbonitrile (PubChem CID 60997553) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is 3-(cycloheptylamino)thiolane-3-carbonitrile.

Molecular Properties

Compound Name3-(cycloheptylamino)thiolane-3-carbonitrile
PubChem CID60997553
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC Name3-(cycloheptylamino)thiolane-3-carbonitrile
SMILESN#CC1(NC2CCCCCC2)CCSC1
InChIInChI=1S/C12H20N2S/c13-9-12(7-8-15-10-12)14-11-5-3-1-2-4-6-11/h11,14H,1-8,10H2
InChIKeyZOLPRPVTUKBBLR-UHFFFAOYSA-N
XLogP2.70
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(cycloheptylamino)thiolane-3-carbonitrile?
The IUPAC name of 3-(cycloheptylamino)thiolane-3-carbonitrile (CID 60997553) is 3-(cycloheptylamino)thiolane-3-carbonitrile.
What is the SMILES notation for 3-(cycloheptylamino)thiolane-3-carbonitrile?
The canonical SMILES for 3-(cycloheptylamino)thiolane-3-carbonitrile is N#CC1(NC2CCCCCC2)CCSC1.
What is the InChIKey of 3-(cycloheptylamino)thiolane-3-carbonitrile?
The InChIKey is ZOLPRPVTUKBBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c13-9-12(7-8-15-10-12)14-11-5-3-1-2-4-6-11/h11,14H,1-8,10H2.
What are the key properties of 3-(cycloheptylamino)thiolane-3-carbonitrile?
3-(cycloheptylamino)thiolane-3-carbonitrile has a molecular weight of 224.37 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cycloheptylamino)thiolane-3-carbonitrile is sourced from PubChem (CID 60997553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).