methyl 3-(5-chloro-2-nitrophenyl)sulfanylbutanoate

C11H12ClNO4S — CID 113315950

IUPACmethyl 3-(5-chloro-2-nitrophenyl)sulfanylbutanoate
SMILESCOC(=O)CC(C)Sc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12ClNO4S/c1-7(5-11(14)17-2)18-10-6-8(12)3-4-9(10)13(15)16/h3-4,6-7H,5H2,1-2H3
InChIKeyHZZGAXQVJGGSFB-UHFFFAOYSA-N
MW289.74 g/mol
LogP3.29
Rot. Bonds5

About methyl 3-(5-chloro-2-nitrophenyl)sulfanylbutanoate

methyl 3-(5-chloro-2-nitrophenyl)sulfanylbutanoate (PubChem CID 113315950) has the molecular formula C11H12ClNO4S and a molecular weight of 289.74 g/mol. Its IUPAC name is methyl 3-(5-chloro-2-nitrophenyl)sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 3-(5-chloro-2-nitrophenyl)sulfanylbutanoate
PubChem CID113315950
Molecular FormulaC11H12ClNO4S
Molecular Weight289.74 g/mol
Exact Mass289.02
IUPAC Namemethyl 3-(5-chloro-2-nitrophenyl)sulfanylbutanoate
SMILESCOC(=O)CC(C)Sc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12ClNO4S/c1-7(5-11(14)17-2)18-10-6-8(12)3-4-9(10)13(15)16/h3-4,6-7H,5H2,1-2H3
InChIKeyHZZGAXQVJGGSFB-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

methyl 3-(4-carbamoyl-2-nitrophenyl)sulfanylbutanoate
CID 66114632
methyl 3-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylbutanoate
CID 107260090
methyl 3-(4-chloro-2-cyanophenyl)sulfanylbutanoate
CID 66115308
methyl 4-(4-chloro-2-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896033
ethyl 2-(4-chloro-2-nitrophenyl)sulfanylpropanoate
CID 70413297
3-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylbutanoic acid
CID 66115704
4-chloro-2-nitro-N-propan-2-ylbenzamide
CID 789174
methyl 3-[(5-chloro-2-nitrophenyl)methylsulfanyl]-2-methylpropanoate
CID 79215441
methyl 4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896037
methyl (2R)-2-amino-2-(5-chloro-2-nitrophenyl)acetate
CID 171225993
methyl 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoate
CID 114847721
methyl (3R)-3-[(4-chloro-2-nitrophenyl)sulfonylamino]-3-cyclopropylpropanoate
CID 95975412

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-chloro-2-nitrophenyl)sulfanylbutanoate?
The IUPAC name of methyl 3-(5-chloro-2-nitrophenyl)sulfanylbutanoate (CID 113315950) is methyl 3-(5-chloro-2-nitrophenyl)sulfanylbutanoate.
What is the SMILES notation for methyl 3-(5-chloro-2-nitrophenyl)sulfanylbutanoate?
The canonical SMILES for methyl 3-(5-chloro-2-nitrophenyl)sulfanylbutanoate is COC(=O)CC(C)Sc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 3-(5-chloro-2-nitrophenyl)sulfanylbutanoate?
The InChIKey is HZZGAXQVJGGSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4S/c1-7(5-11(14)17-2)18-10-6-8(12)3-4-9(10)13(15)16/h3-4,6-7H,5H2,1-2H3.
What are the key properties of methyl 3-(5-chloro-2-nitrophenyl)sulfanylbutanoate?
methyl 3-(5-chloro-2-nitrophenyl)sulfanylbutanoate 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 methyl 3-(5-chloro-2-nitrophenyl)sulfanylbutanoate is sourced from PubChem (CID 113315950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).