ethyl 2-[(4-chloro-3-nitrophenyl)methylsulfanyl]acetate

C11H12ClNO4S — CID 43618243

IUPACethyl 2-[(4-chloro-3-nitrophenyl)methylsulfanyl]acetate
SMILESCCOC(=O)CSCc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12ClNO4S/c1-2-17-11(14)7-18-6-8-3-4-9(12)10(5-8)13(15)16/h3-5H,2,6-7H2,1H3
InChIKeyFRUUWESLYYLOKQ-UHFFFAOYSA-N
MW289.74 g/mol
LogP3.04
Rot. Bonds6

About ethyl 2-[(4-chloro-3-nitrophenyl)methylsulfanyl]acetate

ethyl 2-[(4-chloro-3-nitrophenyl)methylsulfanyl]acetate (PubChem CID 43618243) has the molecular formula C11H12ClNO4S and a molecular weight of 289.74 g/mol. Its IUPAC name is ethyl 2-[(4-chloro-3-nitrophenyl)methylsulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-chloro-3-nitrophenyl)methylsulfanyl]acetate
PubChem CID43618243
Molecular FormulaC11H12ClNO4S
Molecular Weight289.74 g/mol
Exact Mass289.02
IUPAC Nameethyl 2-[(4-chloro-3-nitrophenyl)methylsulfanyl]acetate
SMILESCCOC(=O)CSCc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12ClNO4S/c1-2-17-11(14)7-18-6-8-3-4-9(12)10(5-8)13(15)16/h3-5H,2,6-7H2,1H3
InChIKeyFRUUWESLYYLOKQ-UHFFFAOYSA-N
XLogP3.04
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 53.04
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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Related Compounds

ethyl 2-[[3-nitro-4-(propylamino)phenyl]methylsulfanyl]acetate
CID 62187907
1-chloro-2-nitro-4-(pentylsulfanylmethyl)benzene
CID 107747447
ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)propanoate;hydrochloride
CID 171206368
ethyl 2-[[4-(chloromethyl)phenyl]methylsulfanyl]acetate
CID 54075974
ethyl 2-(4-amino-3-nitrophenyl)acetate
CID 23450314
10-O-[(4-chloro-3-nitrophenyl)methyl] 1-O-propyl decanedioate
CID 91725339
ethyl 2-(2-amino-6-chloro-3-nitrophenyl)acetate
CID 171021881
ethyl 2-(2-amino-4-chloro-5-nitrophenyl)acetate
CID 171021629
N-(4-chloro-3-nitrophenyl)-2-[(4-cyanophenyl)methylsulfanyl]acetamide
CID 84554806
1-chloro-4-[(4-methylphenyl)methyl]-2-nitrobenzene
CID 59408136
ethyl 2-[(2,6-dichlorophenyl)methylsulfanyl]acetate
CID 3462065
ethyl 3-[(4-chloro-3-nitrophenyl)methyl-(4-fluorophenyl)sulfonylamino]-4-methylpentanoate
CID 5172227

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chloro-3-nitrophenyl)methylsulfanyl]acetate?
The IUPAC name of ethyl 2-[(4-chloro-3-nitrophenyl)methylsulfanyl]acetate (CID 43618243) is ethyl 2-[(4-chloro-3-nitrophenyl)methylsulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(4-chloro-3-nitrophenyl)methylsulfanyl]acetate?
The canonical SMILES for ethyl 2-[(4-chloro-3-nitrophenyl)methylsulfanyl]acetate is CCOC(=O)CSCc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-[(4-chloro-3-nitrophenyl)methylsulfanyl]acetate?
The InChIKey is FRUUWESLYYLOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4S/c1-2-17-11(14)7-18-6-8-3-4-9(12)10(5-8)13(15)16/h3-5H,2,6-7H2,1H3.
What are the key properties of ethyl 2-[(4-chloro-3-nitrophenyl)methylsulfanyl]acetate?
ethyl 2-[(4-chloro-3-nitrophenyl)methylsulfanyl]acetate has a molecular weight of 289.74 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chloro-3-nitrophenyl)methylsulfanyl]acetate is sourced from PubChem (CID 43618243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).