methyl 2-(4-chloro-2-nitrophenyl)sulfanylacetate

C9H8ClNO4S — CID 15013411

IUPACmethyl 2-(4-chloro-2-nitrophenyl)sulfanylacetate
SMILESCOC(=O)CSc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8ClNO4S/c1-15-9(12)5-16-8-3-2-6(10)4-7(8)11(13)14/h2-4H,5H2,1H3
InChIKeyUWEWAPXGCUAHRA-UHFFFAOYSA-N
MW261.69 g/mol
LogP2.51
Rot. Bonds4

About methyl 2-(4-chloro-2-nitrophenyl)sulfanylacetate

methyl 2-(4-chloro-2-nitrophenyl)sulfanylacetate (PubChem CID 15013411) has the molecular formula C9H8ClNO4S and a molecular weight of 261.69 g/mol. Its IUPAC name is methyl 2-(4-chloro-2-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(4-chloro-2-nitrophenyl)sulfanylacetate
PubChem CID15013411
Molecular FormulaC9H8ClNO4S
Molecular Weight261.69 g/mol
Exact Mass260.99
IUPAC Namemethyl 2-(4-chloro-2-nitrophenyl)sulfanylacetate
SMILESCOC(=O)CSc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8ClNO4S/c1-15-9(12)5-16-8-3-2-6(10)4-7(8)11(13)14/h2-4H,5H2,1H3
InChIKeyUWEWAPXGCUAHRA-UHFFFAOYSA-N
XLogP2.51
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.69
LogP ≤ 52.51
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 methyl 2-(4-chloro-2-nitrophenyl)sulfanylacetate?
The IUPAC name of methyl 2-(4-chloro-2-nitrophenyl)sulfanylacetate (CID 15013411) is methyl 2-(4-chloro-2-nitrophenyl)sulfanylacetate.
What is the SMILES notation for methyl 2-(4-chloro-2-nitrophenyl)sulfanylacetate?
The canonical SMILES for methyl 2-(4-chloro-2-nitrophenyl)sulfanylacetate is COC(=O)CSc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-(4-chloro-2-nitrophenyl)sulfanylacetate?
The InChIKey is UWEWAPXGCUAHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO4S/c1-15-9(12)5-16-8-3-2-6(10)4-7(8)11(13)14/h2-4H,5H2,1H3.
What are the key properties of methyl 2-(4-chloro-2-nitrophenyl)sulfanylacetate?
methyl 2-(4-chloro-2-nitrophenyl)sulfanylacetate has a molecular weight of 261.69 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloro-2-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 15013411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).