2-thiophen-2-ylsulfanylcycloheptane-1-carbonitrile

C12H15NS2 — CID 43293235

IUPAC2-thiophen-2-ylsulfanylcycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1Sc1cccs1
InChIInChI=1S/C12H15NS2/c13-9-10-5-2-1-3-6-11(10)15-12-7-4-8-14-12/h4,7-8,10-11H,1-3,5-6H2
InChIKeyCWFZWBBFRYSVSZ-UHFFFAOYSA-N
MW237.39 g/mol
LogP4.31
Rot. Bonds2

About 2-thiophen-2-ylsulfanylcycloheptane-1-carbonitrile

2-thiophen-2-ylsulfanylcycloheptane-1-carbonitrile (PubChem CID 43293235) has the molecular formula C12H15NS2 and a molecular weight of 237.39 g/mol. Its IUPAC name is 2-thiophen-2-ylsulfanylcycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-thiophen-2-ylsulfanylcycloheptane-1-carbonitrile
PubChem CID43293235
Molecular FormulaC12H15NS2
Molecular Weight237.39 g/mol
Exact Mass237.06
IUPAC Name2-thiophen-2-ylsulfanylcycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1Sc1cccs1
InChIInChI=1S/C12H15NS2/c13-9-10-5-2-1-3-6-11(10)15-12-7-4-8-14-12/h4,7-8,10-11H,1-3,5-6H2
InChIKeyCWFZWBBFRYSVSZ-UHFFFAOYSA-N
XLogP4.31
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-thiophen-2-ylsulfanylcycloheptane-1-carbonitrile?
The IUPAC name of 2-thiophen-2-ylsulfanylcycloheptane-1-carbonitrile (CID 43293235) is 2-thiophen-2-ylsulfanylcycloheptane-1-carbonitrile.
What is the SMILES notation for 2-thiophen-2-ylsulfanylcycloheptane-1-carbonitrile?
The canonical SMILES for 2-thiophen-2-ylsulfanylcycloheptane-1-carbonitrile is N#CC1CCCCCC1Sc1cccs1.
What is the InChIKey of 2-thiophen-2-ylsulfanylcycloheptane-1-carbonitrile?
The InChIKey is CWFZWBBFRYSVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS2/c13-9-10-5-2-1-3-6-11(10)15-12-7-4-8-14-12/h4,7-8,10-11H,1-3,5-6H2.
What are the key properties of 2-thiophen-2-ylsulfanylcycloheptane-1-carbonitrile?
2-thiophen-2-ylsulfanylcycloheptane-1-carbonitrile has a molecular weight of 237.39 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-2-ylsulfanylcycloheptane-1-carbonitrile is sourced from PubChem (CID 43293235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).