2-(2-bicyclo[2.2.1]heptanylmethyl)thiolane-2-carbonitrile

C13H19NS — CID 83173273

IUPAC2-(2-bicyclo[2.2.1]heptanylmethyl)thiolane-2-carbonitrile
SMILESN#CC1(CC2CC3CCC2C3)CCCS1
InChIInChI=1S/C13H19NS/c14-9-13(4-1-5-15-13)8-12-7-10-2-3-11(12)6-10/h10-12H,1-8H2
InChIKeyUYOHAGUOFFEDEA-UHFFFAOYSA-N
MW221.37 g/mol
LogP3.60
Rot. Bonds2

About 2-(2-bicyclo[2.2.1]heptanylmethyl)thiolane-2-carbonitrile

2-(2-bicyclo[2.2.1]heptanylmethyl)thiolane-2-carbonitrile (PubChem CID 83173273) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanylmethyl)thiolane-2-carbonitrile.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanylmethyl)thiolane-2-carbonitrile
PubChem CID83173273
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name2-(2-bicyclo[2.2.1]heptanylmethyl)thiolane-2-carbonitrile
SMILESN#CC1(CC2CC3CCC2C3)CCCS1
InChIInChI=1S/C13H19NS/c14-9-13(4-1-5-15-13)8-12-7-10-2-3-11(12)6-10/h10-12H,1-8H2
InChIKeyUYOHAGUOFFEDEA-UHFFFAOYSA-N
XLogP3.60
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethyl)thiolane-2-carbonitrile?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethyl)thiolane-2-carbonitrile (CID 83173273) is 2-(2-bicyclo[2.2.1]heptanylmethyl)thiolane-2-carbonitrile.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanylmethyl)thiolane-2-carbonitrile?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanylmethyl)thiolane-2-carbonitrile is N#CC1(CC2CC3CCC2C3)CCCS1.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanylmethyl)thiolane-2-carbonitrile?
The InChIKey is UYOHAGUOFFEDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c14-9-13(4-1-5-15-13)8-12-7-10-2-3-11(12)6-10/h10-12H,1-8H2.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanylmethyl)thiolane-2-carbonitrile?
2-(2-bicyclo[2.2.1]heptanylmethyl)thiolane-2-carbonitrile has a molecular weight of 221.37 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanylmethyl)thiolane-2-carbonitrile is sourced from PubChem (CID 83173273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).