3-[2-(5-chlorothiophen-2-yl)ethyl]-2-piperidin-4-ylsulfanylbenzonitrile

C18H19ClN2S2 — CID 91448719

IUPAC3-[2-(5-chlorothiophen-2-yl)ethyl]-2-piperidin-4-ylsulfanylbenzonitrile
SMILESN#Cc1cccc(CCc2ccc(Cl)s2)c1SC1CCNCC1
InChIInChI=1S/C18H19ClN2S2/c19-17-7-6-15(22-17)5-4-13-2-1-3-14(12-20)18(13)23-16-8-10-21-11-9-16/h1-3,6-7,16,21H,4-5,8-11H2
InChIKeyLXKFEBCAWUFESR-UHFFFAOYSA-N
MW362.95 g/mol
LogP4.90
Rot. Bonds5

About 3-[2-(5-chlorothiophen-2-yl)ethyl]-2-piperidin-4-ylsulfanylbenzonitrile

3-[2-(5-chlorothiophen-2-yl)ethyl]-2-piperidin-4-ylsulfanylbenzonitrile (PubChem CID 91448719) has the molecular formula C18H19ClN2S2 and a molecular weight of 362.95 g/mol. Its IUPAC name is 3-[2-(5-chlorothiophen-2-yl)ethyl]-2-piperidin-4-ylsulfanylbenzonitrile.

Molecular Properties

Compound Name3-[2-(5-chlorothiophen-2-yl)ethyl]-2-piperidin-4-ylsulfanylbenzonitrile
PubChem CID91448719
Molecular FormulaC18H19ClN2S2
Molecular Weight362.95 g/mol
Exact Mass362.07
IUPAC Name3-[2-(5-chlorothiophen-2-yl)ethyl]-2-piperidin-4-ylsulfanylbenzonitrile
SMILESN#Cc1cccc(CCc2ccc(Cl)s2)c1SC1CCNCC1
InChIInChI=1S/C18H19ClN2S2/c19-17-7-6-15(22-17)5-4-13-2-1-3-14(12-20)18(13)23-16-8-10-21-11-9-16/h1-3,6-7,16,21H,4-5,8-11H2
InChIKeyLXKFEBCAWUFESR-UHFFFAOYSA-N
XLogP4.90
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.95
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-chlorothiophen-2-yl)ethyl]-2-piperidin-4-ylsulfanylbenzonitrile?
The IUPAC name of 3-[2-(5-chlorothiophen-2-yl)ethyl]-2-piperidin-4-ylsulfanylbenzonitrile (CID 91448719) is 3-[2-(5-chlorothiophen-2-yl)ethyl]-2-piperidin-4-ylsulfanylbenzonitrile.
What is the SMILES notation for 3-[2-(5-chlorothiophen-2-yl)ethyl]-2-piperidin-4-ylsulfanylbenzonitrile?
The canonical SMILES for 3-[2-(5-chlorothiophen-2-yl)ethyl]-2-piperidin-4-ylsulfanylbenzonitrile is N#Cc1cccc(CCc2ccc(Cl)s2)c1SC1CCNCC1.
What is the InChIKey of 3-[2-(5-chlorothiophen-2-yl)ethyl]-2-piperidin-4-ylsulfanylbenzonitrile?
The InChIKey is LXKFEBCAWUFESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2S2/c19-17-7-6-15(22-17)5-4-13-2-1-3-14(12-20)18(13)23-16-8-10-21-11-9-16/h1-3,6-7,16,21H,4-5,8-11H2.
What are the key properties of 3-[2-(5-chlorothiophen-2-yl)ethyl]-2-piperidin-4-ylsulfanylbenzonitrile?
3-[2-(5-chlorothiophen-2-yl)ethyl]-2-piperidin-4-ylsulfanylbenzonitrile has a molecular weight of 362.95 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-chlorothiophen-2-yl)ethyl]-2-piperidin-4-ylsulfanylbenzonitrile is sourced from PubChem (CID 91448719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).