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

C16H11ClN2O4S — CID 2740699

IUPAC2-(4-cyano-2-nitrophenyl)sulfanylethyl 4-chlorobenzoate
SMILESN#Cc1ccc(SCCOC(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H11ClN2O4S/c17-13-4-2-12(3-5-13)16(20)23-7-8-24-15-6-1-11(10-18)9-14(15)19(21)22/h1-6,9H,7-8H2
InChIKeyKWMJQEFWZQSADP-UHFFFAOYSA-N
MW362.79 g/mol
LogP4.07
Rot. Bonds6

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

2-(4-cyano-2-nitrophenyl)sulfanylethyl 4-chlorobenzoate (PubChem CID 2740699) has the molecular formula C16H11ClN2O4S and a molecular weight of 362.79 g/mol. Its IUPAC name is 2-(4-cyano-2-nitrophenyl)sulfanylethyl 4-chlorobenzoate.

Molecular Properties

Compound Name2-(4-cyano-2-nitrophenyl)sulfanylethyl 4-chlorobenzoate
PubChem CID2740699
Molecular FormulaC16H11ClN2O4S
Molecular Weight362.79 g/mol
Exact Mass362.01
IUPAC Name2-(4-cyano-2-nitrophenyl)sulfanylethyl 4-chlorobenzoate
SMILESN#Cc1ccc(SCCOC(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H11ClN2O4S/c17-13-4-2-12(3-5-13)16(20)23-7-8-24-15-6-1-11(10-18)9-14(15)19(21)22/h1-6,9H,7-8H2
InChIKeyKWMJQEFWZQSADP-UHFFFAOYSA-N
XLogP4.07
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.79
LogP ≤ 54.07
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-(4-cyano-2-nitrophenyl)sulfanylethyl N-[4-(trifluoromethoxy)phenyl]carbamate
CID 2740718
2-(4-chlorophenyl)sulfanylethyl 4-methoxy-3-nitrobenzoate
CID 7700870
2-[1-[(4-cyano-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetic acid
CID 65443523
4-(furan-2-ylmethylsulfanyl)-3-nitrobenzonitrile
CID 5077347
(4-chlorophenyl)methyl 4-cyanobenzoate
CID 2592542
[2-(4-chlorophenyl)-2-oxoethyl] 4-cyanobenzoate
CID 4576345
[4-(4-cyanophenyl)phenyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate
CID 26288729
methyl 4-(4-cyanophenyl)sulfanyl-3-nitrobenzoate
CID 91878451
2-cyanoethyl 4-nitrobenzoate
CID 71397538
4-(2-chloroethylsulfanyl)-3-nitrobenzoic acid
CID 67241677
methyl 2-chloro-3-(4-cyano-2-nitrophenyl)propanoate
CID 83197932
4-[2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-nitrobenzonitrile
CID 3442354

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-2-nitrophenyl)sulfanylethyl 4-chlorobenzoate?
The IUPAC name of 2-(4-cyano-2-nitrophenyl)sulfanylethyl 4-chlorobenzoate (CID 2740699) is 2-(4-cyano-2-nitrophenyl)sulfanylethyl 4-chlorobenzoate.
What is the SMILES notation for 2-(4-cyano-2-nitrophenyl)sulfanylethyl 4-chlorobenzoate?
The canonical SMILES for 2-(4-cyano-2-nitrophenyl)sulfanylethyl 4-chlorobenzoate is N#Cc1ccc(SCCOC(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-cyano-2-nitrophenyl)sulfanylethyl 4-chlorobenzoate?
The InChIKey is KWMJQEFWZQSADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O4S/c17-13-4-2-12(3-5-13)16(20)23-7-8-24-15-6-1-11(10-18)9-14(15)19(21)22/h1-6,9H,7-8H2.
What are the key properties of 2-(4-cyano-2-nitrophenyl)sulfanylethyl 4-chlorobenzoate?
2-(4-cyano-2-nitrophenyl)sulfanylethyl 4-chlorobenzoate has a molecular weight of 362.79 g/mol, XLogP of 4.07, 6 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 4-chlorobenzoate is sourced from PubChem (CID 2740699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).