ethyl 2-(4-chloro-2-nitrophenyl)sulfanylpropanoate

C11H12ClNO4S — CID 70413297

IUPACethyl 2-(4-chloro-2-nitrophenyl)sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12ClNO4S/c1-3-17-11(14)7(2)18-10-5-4-8(12)6-9(10)13(15)16/h4-7H,3H2,1-2H3
InChIKeyCXKWNWVZXYMJBO-UHFFFAOYSA-N
MW289.74 g/mol
LogP3.29
Rot. Bonds5

About ethyl 2-(4-chloro-2-nitrophenyl)sulfanylpropanoate

ethyl 2-(4-chloro-2-nitrophenyl)sulfanylpropanoate (PubChem CID 70413297) has the molecular formula C11H12ClNO4S and a molecular weight of 289.74 g/mol. Its IUPAC name is ethyl 2-(4-chloro-2-nitrophenyl)sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-(4-chloro-2-nitrophenyl)sulfanylpropanoate
PubChem CID70413297
Molecular FormulaC11H12ClNO4S
Molecular Weight289.74 g/mol
Exact Mass289.02
IUPAC Nameethyl 2-(4-chloro-2-nitrophenyl)sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12ClNO4S/c1-3-17-11(14)7(2)18-10-5-4-8(12)6-9(10)13(15)16/h4-7H,3H2,1-2H3
InChIKeyCXKWNWVZXYMJBO-UHFFFAOYSA-N
XLogP3.29
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 53.29
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 5-(4-chloro-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700399
ethyl 2,3-dibromo-3-(5-chloro-2-nitrophenyl)propanoate
CID 172558148
1-O-ethyl 3-O-methyl 2-(4-chloro-2-nitrophenoxy)propanedioate
CID 70046550
ethyl 2-[(5-chloro-2-nitrophenyl)methylamino]propanoate
CID 10062570
ethyl 2-(5-chloro-2-nitrophenoxy)butanoate
CID 64662459
ethyl 2-amino-3-[(5-chloro-2-nitrophenyl)methylsulfanyl]propanoate
CID 79580051
ethyl N-[(4-chloro-2-nitrophenyl)methyl]carbamate
CID 71325587
ethyl 2-[(4-chloro-2-nitrophenyl)methyl-propan-2-ylamino]acetate
CID 62102439
methyl 3-(5-chloro-2-nitrophenyl)sulfanylbutanoate
CID 113315950
1-O-[(4-chloro-2-nitrophenyl)methyl] 4-O-(2-methylpropyl) butanedioate
CID 91702744
N-(1-aminopropan-2-yl)-3-(4-chloro-2-nitrophenoxy)-N-methylpropanamide
CID 119583214
bis(4-chloro-2-nitrophenyl)methanone
CID 13462792

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chloro-2-nitrophenyl)sulfanylpropanoate?
The IUPAC name of ethyl 2-(4-chloro-2-nitrophenyl)sulfanylpropanoate (CID 70413297) is ethyl 2-(4-chloro-2-nitrophenyl)sulfanylpropanoate.
What is the SMILES notation for ethyl 2-(4-chloro-2-nitrophenyl)sulfanylpropanoate?
The canonical SMILES for ethyl 2-(4-chloro-2-nitrophenyl)sulfanylpropanoate is CCOC(=O)C(C)Sc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(4-chloro-2-nitrophenyl)sulfanylpropanoate?
The InChIKey is CXKWNWVZXYMJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4S/c1-3-17-11(14)7(2)18-10-5-4-8(12)6-9(10)13(15)16/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-chloro-2-nitrophenyl)sulfanylpropanoate?
ethyl 2-(4-chloro-2-nitrophenyl)sulfanylpropanoate has a molecular weight of 289.74 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chloro-2-nitrophenyl)sulfanylpropanoate is sourced from PubChem (CID 70413297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).