(3,4-dimethoxyphenyl)methyl 2-(4-nitrophenyl)sulfanylacetate

C17H17NO6S — CID 9097020

IUPAC(3,4-dimethoxyphenyl)methyl 2-(4-nitrophenyl)sulfanylacetate
SMILESCOc1ccc(COC(=O)CSc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C17H17NO6S/c1-22-15-8-3-12(9-16(15)23-2)10-24-17(19)11-25-14-6-4-13(5-7-14)18(20)21/h3-9H,10-11H2,1-2H3
InChIKeyGPTCRQGDIQOQKW-UHFFFAOYSA-N
MW363.39 g/mol
LogP3.45
Rot. Bonds8

About (3,4-dimethoxyphenyl)methyl 2-(4-nitrophenyl)sulfanylacetate

(3,4-dimethoxyphenyl)methyl 2-(4-nitrophenyl)sulfanylacetate (PubChem CID 9097020) has the molecular formula C17H17NO6S and a molecular weight of 363.39 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)methyl 2-(4-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)methyl 2-(4-nitrophenyl)sulfanylacetate
PubChem CID9097020
Molecular FormulaC17H17NO6S
Molecular Weight363.39 g/mol
Exact Mass363.08
IUPAC Name(3,4-dimethoxyphenyl)methyl 2-(4-nitrophenyl)sulfanylacetate
SMILESCOc1ccc(COC(=O)CSc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C17H17NO6S/c1-22-15-8-3-12(9-16(15)23-2)10-24-17(19)11-25-14-6-4-13(5-7-14)18(20)21/h3-9H,10-11H2,1-2H3
InChIKeyGPTCRQGDIQOQKW-UHFFFAOYSA-N
XLogP3.45
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-(3,4-dimethoxyphenyl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 91880270
(4-nitrophenyl)methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate
CID 4064527
[2-(2-methoxyphenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132048
(4-pyrazol-1-ylphenyl)methyl 2-(4-nitrophenyl)sulfanylacetate
CID 27239082
N-(2-methoxy-5-nitrophenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 46809343
(4-nitrophenyl)methyl 2-(2-methoxyphenoxy)acetate
CID 8913485
2-(3,4-dimethoxyphenyl)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
CID 4142310
propan-2-yl 2-(4-nitrophenyl)sulfanylacetate
CID 15013409
(4-bromo-2-fluorophenyl)methyl 2-(4-nitrophenyl)sulfanylacetate
CID 7132060
[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 8578826
(3,4-dimethoxyphenyl)-(4-nitrophenyl)methanol
CID 91678450
5-chloro-2-methoxy-N'-[2-(4-nitrophenyl)sulfanylacetyl]benzohydrazide
CID 2125835

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)methyl 2-(4-nitrophenyl)sulfanylacetate?
The IUPAC name of (3,4-dimethoxyphenyl)methyl 2-(4-nitrophenyl)sulfanylacetate (CID 9097020) is (3,4-dimethoxyphenyl)methyl 2-(4-nitrophenyl)sulfanylacetate.
What is the SMILES notation for (3,4-dimethoxyphenyl)methyl 2-(4-nitrophenyl)sulfanylacetate?
The canonical SMILES for (3,4-dimethoxyphenyl)methyl 2-(4-nitrophenyl)sulfanylacetate is COc1ccc(COC(=O)CSc2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)methyl 2-(4-nitrophenyl)sulfanylacetate?
The InChIKey is GPTCRQGDIQOQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6S/c1-22-15-8-3-12(9-16(15)23-2)10-24-17(19)11-25-14-6-4-13(5-7-14)18(20)21/h3-9H,10-11H2,1-2H3.
What are the key properties of (3,4-dimethoxyphenyl)methyl 2-(4-nitrophenyl)sulfanylacetate?
(3,4-dimethoxyphenyl)methyl 2-(4-nitrophenyl)sulfanylacetate has a molecular weight of 363.39 g/mol, XLogP of 3.45, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)methyl 2-(4-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 9097020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).