ethyl 2-[(4-nitrophenyl)methylsulfanyl]acetate

C11H13NO4S — CID 3249474

IUPACethyl 2-[(4-nitrophenyl)methylsulfanyl]acetate
SMILESCCOC(=O)CSCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO4S/c1-2-16-11(13)8-17-7-9-3-5-10(6-4-9)12(14)15/h3-6H,2,7-8H2,1H3
InChIKeyILYUJJPAJMZWQU-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.39
Rot. Bonds6

About ethyl 2-[(4-nitrophenyl)methylsulfanyl]acetate

ethyl 2-[(4-nitrophenyl)methylsulfanyl]acetate (PubChem CID 3249474) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is ethyl 2-[(4-nitrophenyl)methylsulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-nitrophenyl)methylsulfanyl]acetate
PubChem CID3249474
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Nameethyl 2-[(4-nitrophenyl)methylsulfanyl]acetate
SMILESCCOC(=O)CSCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO4S/c1-2-16-11(13)8-17-7-9-3-5-10(6-4-9)12(14)15/h3-6H,2,7-8H2,1H3
InChIKeyILYUJJPAJMZWQU-UHFFFAOYSA-N
XLogP2.39
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-nitrophenyl)methylsulfanyl]acetate?
The IUPAC name of ethyl 2-[(4-nitrophenyl)methylsulfanyl]acetate (CID 3249474) is ethyl 2-[(4-nitrophenyl)methylsulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(4-nitrophenyl)methylsulfanyl]acetate?
The canonical SMILES for ethyl 2-[(4-nitrophenyl)methylsulfanyl]acetate is CCOC(=O)CSCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 2-[(4-nitrophenyl)methylsulfanyl]acetate?
The InChIKey is ILYUJJPAJMZWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-2-16-11(13)8-17-7-9-3-5-10(6-4-9)12(14)15/h3-6H,2,7-8H2,1H3.
What are the key properties of ethyl 2-[(4-nitrophenyl)methylsulfanyl]acetate?
ethyl 2-[(4-nitrophenyl)methylsulfanyl]acetate has a molecular weight of 255.29 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-nitrophenyl)methylsulfanyl]acetate is sourced from PubChem (CID 3249474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).