4-pyrrolidin-3-ylsulfanylbenzonitrile

C11H12N2S — CID 146510294

IUPAC4-pyrrolidin-3-ylsulfanylbenzonitrile
SMILESN#Cc1ccc(SC2CCNC2)cc1
InChIInChI=1S/C11H12N2S/c12-7-9-1-3-10(4-2-9)14-11-5-6-13-8-11/h1-4,11,13H,5-6,8H2
InChIKeySBGSJTNOWJKTQI-UHFFFAOYSA-N
MW204.30 g/mol
LogP2.01
Rot. Bonds2

About 4-pyrrolidin-3-ylsulfanylbenzonitrile

4-pyrrolidin-3-ylsulfanylbenzonitrile (PubChem CID 146510294) has the molecular formula C11H12N2S and a molecular weight of 204.30 g/mol. Its IUPAC name is 4-pyrrolidin-3-ylsulfanylbenzonitrile.

Molecular Properties

Compound Name4-pyrrolidin-3-ylsulfanylbenzonitrile
PubChem CID146510294
Molecular FormulaC11H12N2S
Molecular Weight204.30 g/mol
Exact Mass204.07
IUPAC Name4-pyrrolidin-3-ylsulfanylbenzonitrile
SMILESN#Cc1ccc(SC2CCNC2)cc1
InChIInChI=1S/C11H12N2S/c12-7-9-1-3-10(4-2-9)14-11-5-6-13-8-11/h1-4,11,13H,5-6,8H2
InChIKeySBGSJTNOWJKTQI-UHFFFAOYSA-N
XLogP2.01
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.30
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-pyrrolidin-3-ylsulfanylbenzonitrile?
The IUPAC name of 4-pyrrolidin-3-ylsulfanylbenzonitrile (CID 146510294) is 4-pyrrolidin-3-ylsulfanylbenzonitrile.
What is the SMILES notation for 4-pyrrolidin-3-ylsulfanylbenzonitrile?
The canonical SMILES for 4-pyrrolidin-3-ylsulfanylbenzonitrile is N#Cc1ccc(SC2CCNC2)cc1.
What is the InChIKey of 4-pyrrolidin-3-ylsulfanylbenzonitrile?
The InChIKey is SBGSJTNOWJKTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2S/c12-7-9-1-3-10(4-2-9)14-11-5-6-13-8-11/h1-4,11,13H,5-6,8H2.
What are the key properties of 4-pyrrolidin-3-ylsulfanylbenzonitrile?
4-pyrrolidin-3-ylsulfanylbenzonitrile has a molecular weight of 204.30 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrolidin-3-ylsulfanylbenzonitrile is sourced from PubChem (CID 146510294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).