2-[(3-nitro-2-pyridinyl)sulfanyl]ethyl 3-chlorobenzoate

C14H11ClN2O4S — CID 2801151

IUPAC2-[(3-nitro-2-pyridinyl)sulfanyl]ethyl 3-chlorobenzoate
SMILESO=C(OCCSc1ncccc1[N+](=O)[O-])c1cccc(Cl)c1
InChIInChI=1S/C14H11ClN2O4S/c15-11-4-1-3-10(9-11)14(18)21-7-8-22-13-12(17(19)20)5-2-6-16-13/h1-6,9H,7-8H2
InChIKeyPYFSGXQKQIKETR-UHFFFAOYSA-N
MW338.77 g/mol
LogP3.59
Rot. Bonds6

About 2-[(3-nitro-2-pyridinyl)sulfanyl]ethyl 3-chlorobenzoate

2-[(3-nitro-2-pyridinyl)sulfanyl]ethyl 3-chlorobenzoate (PubChem CID 2801151) has the molecular formula C14H11ClN2O4S and a molecular weight of 338.77 g/mol. Its IUPAC name is 2-[(3-nitro-2-pyridinyl)sulfanyl]ethyl 3-chlorobenzoate.

Molecular Properties

Compound Name2-[(3-nitro-2-pyridinyl)sulfanyl]ethyl 3-chlorobenzoate
PubChem CID2801151
Molecular FormulaC14H11ClN2O4S
Molecular Weight338.77 g/mol
Exact Mass338.01
IUPAC Name2-[(3-nitro-2-pyridinyl)sulfanyl]ethyl 3-chlorobenzoate
SMILESO=C(OCCSc1ncccc1[N+](=O)[O-])c1cccc(Cl)c1
InChIInChI=1S/C14H11ClN2O4S/c15-11-4-1-3-10(9-11)14(18)21-7-8-22-13-12(17(19)20)5-2-6-16-13/h1-6,9H,7-8H2
InChIKeyPYFSGXQKQIKETR-UHFFFAOYSA-N
XLogP3.59
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.77
LogP ≤ 53.59
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-methoxyethylsulfanyl)-3-nitropyridine
CID 133275081
(2-nitrophenyl)methyl 3-chlorobenzoate
CID 7838586
(2-nitrophenyl) 3-chlorobenzoate
CID 836200
3-nitro-2-(2-phenylsulfanylethylsulfanyl)pyridine;2-(2-phenylsulfanylethylsulfanyl)pyridin-3-amine
CID 159331718
2-(4-chlorophenyl)sulfanylethyl 4-methoxy-3-nitrobenzoate
CID 7700870
2-bromoethyl 3-chlorobenzoate
CID 21411127
3-nitro-2-octylsulfanylpyridine
CID 174979790
[2-(3-nitrophenyl)-2-oxoethyl] 3-chlorobenzoate
CID 2899159
2-[(2-chlorophenyl)methylsulfanyl]-3-nitropyridine
CID 133273785
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide
CID 47073913
2-(2-chloro-6-nitrophenoxy)-1-(3-chlorophenyl)ethanone
CID 103764433
4-bromobutyl 3-chlorobenzoate
CID 12029497

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitro-2-pyridinyl)sulfanyl]ethyl 3-chlorobenzoate?
The IUPAC name of 2-[(3-nitro-2-pyridinyl)sulfanyl]ethyl 3-chlorobenzoate (CID 2801151) is 2-[(3-nitro-2-pyridinyl)sulfanyl]ethyl 3-chlorobenzoate.
What is the SMILES notation for 2-[(3-nitro-2-pyridinyl)sulfanyl]ethyl 3-chlorobenzoate?
The canonical SMILES for 2-[(3-nitro-2-pyridinyl)sulfanyl]ethyl 3-chlorobenzoate is O=C(OCCSc1ncccc1[N+](=O)[O-])c1cccc(Cl)c1.
What is the InChIKey of 2-[(3-nitro-2-pyridinyl)sulfanyl]ethyl 3-chlorobenzoate?
The InChIKey is PYFSGXQKQIKETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O4S/c15-11-4-1-3-10(9-11)14(18)21-7-8-22-13-12(17(19)20)5-2-6-16-13/h1-6,9H,7-8H2.
What are the key properties of 2-[(3-nitro-2-pyridinyl)sulfanyl]ethyl 3-chlorobenzoate?
2-[(3-nitro-2-pyridinyl)sulfanyl]ethyl 3-chlorobenzoate has a molecular weight of 338.77 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitro-2-pyridinyl)sulfanyl]ethyl 3-chlorobenzoate is sourced from PubChem (CID 2801151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).