2-[1-(3-methoxyphenyl)-2-nitroethyl]sulfanylacetate

C11H12NO5S- — CID 18402278

IUPAC2-[1-(3-methoxyphenyl)-2-nitroethyl]sulfanylacetate
SMILESCOc1cccc(C(C[N+](=O)[O-])SCC(=O)[O-])c1
InChIInChI=1S/C11H13NO5S/c1-17-9-4-2-3-8(5-9)10(6-12(15)16)18-7-11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)/p-1
InChIKeyROXQXMSHBNMFGG-UHFFFAOYSA-M
MW270.29 g/mol
LogP0.50
Rot. Bonds7

About 2-[1-(3-methoxyphenyl)-2-nitroethyl]sulfanylacetate

2-[1-(3-methoxyphenyl)-2-nitroethyl]sulfanylacetate (PubChem CID 18402278) has the molecular formula C11H12NO5S- and a molecular weight of 270.29 g/mol. Its IUPAC name is 2-[1-(3-methoxyphenyl)-2-nitroethyl]sulfanylacetate.

Molecular Properties

Compound Name2-[1-(3-methoxyphenyl)-2-nitroethyl]sulfanylacetate
PubChem CID18402278
Molecular FormulaC11H12NO5S-
Molecular Weight270.29 g/mol
Exact Mass270.04
IUPAC Name2-[1-(3-methoxyphenyl)-2-nitroethyl]sulfanylacetate
SMILESCOc1cccc(C(C[N+](=O)[O-])SCC(=O)[O-])c1
InChIInChI=1S/C11H13NO5S/c1-17-9-4-2-3-8(5-9)10(6-12(15)16)18-7-11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)/p-1
InChIKeyROXQXMSHBNMFGG-UHFFFAOYSA-M
XLogP0.50
TPSA92.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-[(2S,3S)-1,3-dinitrobutan-2-yl]-3-methoxybenzene
CID 177471411
4-methoxy-N-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]aniline
CID 94714158
1,2-dimethoxy-4-[(1S)-1-(3-methoxyphenyl)-2-nitroethyl]benzene
CID 57381128
1-[(1R,2S)-1,2-bis(ethylsulfanyl)-2-(3-methoxyphenyl)ethyl]-3-methoxybenzene
CID 101140559
3-[1-(3-methoxyphenyl)-2-nitroethyl]-1,2-dimethylindole
CID 102365187
2-[1-(3-methoxyphenyl)-2-nitroethyl]-1H-indole
CID 102187271
2-(2,5-dimethoxyphenyl)sulfanylacetate
CID 6928078
methyl 2-[(1S)-2-nitro-1-thiophen-2-ylethyl]sulfanylacetate
CID 132557861
2,2-bis(3-methoxyphenyl)acetic acid
CID 67016131
(4R)-4-hydroxy-4-(3-methoxyphenyl)butan-2-one
CID 101411477
[2-nitro-1-(2-nitroethylsulfanyl)ethyl]benzene
CID 86219122
2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid
CID 957585

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methoxyphenyl)-2-nitroethyl]sulfanylacetate?
The IUPAC name of 2-[1-(3-methoxyphenyl)-2-nitroethyl]sulfanylacetate (CID 18402278) is 2-[1-(3-methoxyphenyl)-2-nitroethyl]sulfanylacetate.
What is the SMILES notation for 2-[1-(3-methoxyphenyl)-2-nitroethyl]sulfanylacetate?
The canonical SMILES for 2-[1-(3-methoxyphenyl)-2-nitroethyl]sulfanylacetate is COc1cccc(C(C[N+](=O)[O-])SCC(=O)[O-])c1.
What is the InChIKey of 2-[1-(3-methoxyphenyl)-2-nitroethyl]sulfanylacetate?
The InChIKey is ROXQXMSHBNMFGG-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13NO5S/c1-17-9-4-2-3-8(5-9)10(6-12(15)16)18-7-11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)/p-1.
What are the key properties of 2-[1-(3-methoxyphenyl)-2-nitroethyl]sulfanylacetate?
2-[1-(3-methoxyphenyl)-2-nitroethyl]sulfanylacetate has a molecular weight of 270.29 g/mol, XLogP of 0.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methoxyphenyl)-2-nitroethyl]sulfanylacetate is sourced from PubChem (CID 18402278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).