2-[2-(4-nitrophenyl)ethyl]thiolane-2-carbonitrile

C13H14N2O2S — CID 83174283

IUPAC2-[2-(4-nitrophenyl)ethyl]thiolane-2-carbonitrile
SMILESN#CC1(CCc2ccc([N+](=O)[O-])cc2)CCCS1
InChIInChI=1S/C13H14N2O2S/c14-10-13(7-1-9-18-13)8-6-11-2-4-12(5-3-11)15(16)17/h2-5H,1,6-9H2
InChIKeyMWQRPBOUGUEYOX-UHFFFAOYSA-N
MW262.33 g/mol
LogP3.32
Rot. Bonds4

About 2-[2-(4-nitrophenyl)ethyl]thiolane-2-carbonitrile

2-[2-(4-nitrophenyl)ethyl]thiolane-2-carbonitrile (PubChem CID 83174283) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-[2-(4-nitrophenyl)ethyl]thiolane-2-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-nitrophenyl)ethyl]thiolane-2-carbonitrile
PubChem CID83174283
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name2-[2-(4-nitrophenyl)ethyl]thiolane-2-carbonitrile
SMILESN#CC1(CCc2ccc([N+](=O)[O-])cc2)CCCS1
InChIInChI=1S/C13H14N2O2S/c14-10-13(7-1-9-18-13)8-6-11-2-4-12(5-3-11)15(16)17/h2-5H,1,6-9H2
InChIKeyMWQRPBOUGUEYOX-UHFFFAOYSA-N
XLogP3.32
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4,4-dimethyl-1-[2-(4-nitrophenyl)ethyl]cyclohexan-1-amine
CID 65420963
1-[(4-nitrophenyl)methyl]cyclohexane-1-carbonitrile
CID 65379088
3-methyl-1-[2-(4-nitrophenyl)ethyl]cyclohexan-1-amine
CID 65420937
1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 10536901
2-(4-nitrophenyl)ethylazanium nitrate
CID 140513510
5-(4-nitrophenyl)pentanenitrile
CID 13350834
4,4-difluoro-1-[2-(4-nitrophenyl)ethyl]piperidine
CID 25223383
1-amino-N-[2-(4-nitrophenyl)ethyl]cyclopropane-1-carboxamide
CID 65464485
[4-methyl-1-[2-(4-nitrophenyl)ethyl]cyclohexyl]methanamine
CID 65393433
N-[2-(4-nitrophenyl)ethyl]cyclopentanamine
CID 43519882
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
ethane;1-nitro-4-propylbenzene
CID 123575523

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-nitrophenyl)ethyl]thiolane-2-carbonitrile?
The IUPAC name of 2-[2-(4-nitrophenyl)ethyl]thiolane-2-carbonitrile (CID 83174283) is 2-[2-(4-nitrophenyl)ethyl]thiolane-2-carbonitrile.
What is the SMILES notation for 2-[2-(4-nitrophenyl)ethyl]thiolane-2-carbonitrile?
The canonical SMILES for 2-[2-(4-nitrophenyl)ethyl]thiolane-2-carbonitrile is N#CC1(CCc2ccc([N+](=O)[O-])cc2)CCCS1.
What is the InChIKey of 2-[2-(4-nitrophenyl)ethyl]thiolane-2-carbonitrile?
The InChIKey is MWQRPBOUGUEYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c14-10-13(7-1-9-18-13)8-6-11-2-4-12(5-3-11)15(16)17/h2-5H,1,6-9H2.
What are the key properties of 2-[2-(4-nitrophenyl)ethyl]thiolane-2-carbonitrile?
2-[2-(4-nitrophenyl)ethyl]thiolane-2-carbonitrile has a molecular weight of 262.33 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-nitrophenyl)ethyl]thiolane-2-carbonitrile is sourced from PubChem (CID 83174283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).