4-chloro-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile

C12H11ClN2OS — CID 168671407

IUPAC4-chloro-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccc(Cl)c(N2CC(CS)CC2=O)c1
InChIInChI=1S/C12H11ClN2OS/c13-10-2-1-8(5-14)3-11(10)15-6-9(7-17)4-12(15)16/h1-3,9,17H,4,6-7H2
InChIKeyPIOYQCSAEVENLH-UHFFFAOYSA-N
MW266.75 g/mol
LogP2.49
Rot. Bonds2

About 4-chloro-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile

4-chloro-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile (PubChem CID 168671407) has the molecular formula C12H11ClN2OS and a molecular weight of 266.75 g/mol. Its IUPAC name is 4-chloro-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-chloro-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile
PubChem CID168671407
Molecular FormulaC12H11ClN2OS
Molecular Weight266.75 g/mol
Exact Mass266.03
IUPAC Name4-chloro-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccc(Cl)c(N2CC(CS)CC2=O)c1
InChIInChI=1S/C12H11ClN2OS/c13-10-2-1-8(5-14)3-11(10)15-6-9(7-17)4-12(15)16/h1-3,9,17H,4,6-7H2
InChIKeyPIOYQCSAEVENLH-UHFFFAOYSA-N
XLogP2.49
TPSA44.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.75
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile
CID 168669889
3-chloro-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzonitrile
CID 168663652
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methylbenzonitrile
CID 168507806
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzonitrile
CID 168508728
1-(2,4-dichloro-5-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671264
1-(5-chloro-2-sulfanylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671425
1-(2-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671730
3,5-dichloro-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzonitrile
CID 168508590
1-(4-chloro-3-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671508
1-(3,5-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672023
1-(3-chloro-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671870
1-(2-chloro-5-hydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663464

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-chloro-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile (CID 168671407) is 4-chloro-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-chloro-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-chloro-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile is N#Cc1ccc(Cl)c(N2CC(CS)CC2=O)c1.
What is the InChIKey of 4-chloro-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile?
The InChIKey is PIOYQCSAEVENLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2OS/c13-10-2-1-8(5-14)3-11(10)15-6-9(7-17)4-12(15)16/h1-3,9,17H,4,6-7H2.
What are the key properties of 4-chloro-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile?
4-chloro-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile has a molecular weight of 266.75 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 168671407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).