2-(4-cyano-2-nitrophenyl)sulfanylethyl acetate

C11H10N2O4S — CID 2740702

IUPAC2-(4-cyano-2-nitrophenyl)sulfanylethyl acetate
SMILESCC(=O)OCCSc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10N2O4S/c1-8(14)17-4-5-18-11-3-2-9(7-12)6-10(11)13(15)16/h2-3,6H,4-5H2,1H3
InChIKeyWKIWGMDWERMNOB-UHFFFAOYSA-N
MW266.28 g/mol
LogP2.12
Rot. Bonds5

About 2-(4-cyano-2-nitrophenyl)sulfanylethyl acetate

2-(4-cyano-2-nitrophenyl)sulfanylethyl acetate (PubChem CID 2740702) has the molecular formula C11H10N2O4S and a molecular weight of 266.28 g/mol. Its IUPAC name is 2-(4-cyano-2-nitrophenyl)sulfanylethyl acetate.

Molecular Properties

Compound Name2-(4-cyano-2-nitrophenyl)sulfanylethyl acetate
PubChem CID2740702
Molecular FormulaC11H10N2O4S
Molecular Weight266.28 g/mol
Exact Mass266.04
IUPAC Name2-(4-cyano-2-nitrophenyl)sulfanylethyl acetate
SMILESCC(=O)OCCSc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10N2O4S/c1-8(14)17-4-5-18-11-3-2-9(7-12)6-10(11)13(15)16/h2-3,6H,4-5H2,1H3
InChIKeyWKIWGMDWERMNOB-UHFFFAOYSA-N
XLogP2.12
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-((2-Nitro-4-(trifluoromethyl)phenyl)thio)acetic acid
CID 699514
4-[(2,2-dimethyl-4-oxo-3H-thiopyran-6-yl)sulfanyl]-3-nitrobenzonitrile
CID 2820429
Ethyl 2-((2-nitro-4-(trifluoromethyl)phenyl)thio)acetate
CID 2916371
2-[2-Nitro-4-(trifluoromethyl)phenyl]sulfinylacetic acid methyl ester
CID 1543530
Cyclohexyl {[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}acetate
CID 1192958
Methyl 2-(5-methyl-2-nitrophenylthio)acetate
CID 18952085
Methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 699481
Methylethyl 2-[2-nitro-4-(trifluoromethyl)phenylthio]acetate
CID 798548
Isopropyl {[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl}acetate
CID 807626
2,2,2-Trifluoroethyl 2-[2-nitro-4-(trifluoromethyl)phenylthio]acetate
CID 1321020
2,2,3,3-Tetrafluoropropyl {[2-nitro-4-(trifluoromethyl)phenyl]thio}acetate
CID 2133542
2,2,3,3-Tetrafluoropropyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylacetate
CID 2133554

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-2-nitrophenyl)sulfanylethyl acetate?
The IUPAC name of 2-(4-cyano-2-nitrophenyl)sulfanylethyl acetate (CID 2740702) is 2-(4-cyano-2-nitrophenyl)sulfanylethyl acetate.
What is the SMILES notation for 2-(4-cyano-2-nitrophenyl)sulfanylethyl acetate?
The canonical SMILES for 2-(4-cyano-2-nitrophenyl)sulfanylethyl acetate is CC(=O)OCCSc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-cyano-2-nitrophenyl)sulfanylethyl acetate?
The InChIKey is WKIWGMDWERMNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4S/c1-8(14)17-4-5-18-11-3-2-9(7-12)6-10(11)13(15)16/h2-3,6H,4-5H2,1H3.
What are the key properties of 2-(4-cyano-2-nitrophenyl)sulfanylethyl acetate?
2-(4-cyano-2-nitrophenyl)sulfanylethyl acetate has a molecular weight of 266.28 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-2-nitrophenyl)sulfanylethyl acetate is sourced from PubChem (CID 2740702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).