S-[1-(3,4-dimethoxyphenyl)-2-nitroethyl] ethanethioate

C12H14NO5S- — CID 134109071

IUPACS-[1-(3,4-dimethoxyphenyl)-2-nitroethyl] ethanethioate
SMILESCOc1ccc(C([CH-][N+](=O)[O-])SC(C)=O)cc1OC
InChIInChI=1S/C12H14NO5S/c1-8(14)19-12(7-13(15)16)9-4-5-10(17-2)11(6-9)18-3/h4-7,12H,1-3H3/q-1
InChIKeyLXXYTEXNNIOSEV-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.46
Rot. Bonds6

About S-[1-(3,4-dimethoxyphenyl)-2-nitroethyl] ethanethioate

S-[1-(3,4-dimethoxyphenyl)-2-nitroethyl] ethanethioate (PubChem CID 134109071) has the molecular formula C12H14NO5S- and a molecular weight of 284.31 g/mol. Its IUPAC name is S-[1-(3,4-dimethoxyphenyl)-2-nitroethyl] ethanethioate.

Molecular Properties

Compound NameS-[1-(3,4-dimethoxyphenyl)-2-nitroethyl] ethanethioate
PubChem CID134109071
Molecular FormulaC12H14NO5S-
Molecular Weight284.31 g/mol
Exact Mass284.06
IUPAC NameS-[1-(3,4-dimethoxyphenyl)-2-nitroethyl] ethanethioate
SMILESCOc1ccc(C([CH-][N+](=O)[O-])SC(C)=O)cc1OC
InChIInChI=1S/C12H14NO5S/c1-8(14)19-12(7-13(15)16)9-4-5-10(17-2)11(6-9)18-3/h4-7,12H,1-3H3/q-1
InChIKeyLXXYTEXNNIOSEV-UHFFFAOYSA-N
XLogP2.46
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[1-(4-hydroxy-3-methoxyphenyl)-2-nitroethyl] ethanethioate
CID 134111851
S-(1-naphthalen-2-yl-2-nitroethyl) ethanethioate
CID 134111873
[(3,4-dimethoxyphenyl)-nitromethyl] carbamate
CID 57260971
(4S)-4-(3,4-dimethoxyphenyl)-5-nitropentan-2-one
CID 46201853
(3,4-dimethoxyphenyl)-(4-nitrophenyl)methanol
CID 91678450
4-(1-chloro-2-methyl-2-nitropropyl)-1,2-dimethoxybenzene
CID 13020595
(3,4-dimethoxyphenyl)-(4-methyl-3-nitrophenyl)methanol
CID 91678407
2-(3,4-dimethoxyphenyl)-4-nitrobutanoic acid
CID 70050014
methyl (2R,3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate
CID 7357128
4-(3,4-dimethoxyphenyl)-4-hydroxybutan-2-one
CID 24859749
dimethyl 2-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]propanedioate
CID 3123293
[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl] acetate
CID 174288850

Frequently Asked Questions

What is the IUPAC name of S-[1-(3,4-dimethoxyphenyl)-2-nitroethyl] ethanethioate?
The IUPAC name of S-[1-(3,4-dimethoxyphenyl)-2-nitroethyl] ethanethioate (CID 134109071) is S-[1-(3,4-dimethoxyphenyl)-2-nitroethyl] ethanethioate.
What is the SMILES notation for S-[1-(3,4-dimethoxyphenyl)-2-nitroethyl] ethanethioate?
The canonical SMILES for S-[1-(3,4-dimethoxyphenyl)-2-nitroethyl] ethanethioate is COc1ccc(C([CH-][N+](=O)[O-])SC(C)=O)cc1OC.
What is the InChIKey of S-[1-(3,4-dimethoxyphenyl)-2-nitroethyl] ethanethioate?
The InChIKey is LXXYTEXNNIOSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14NO5S/c1-8(14)19-12(7-13(15)16)9-4-5-10(17-2)11(6-9)18-3/h4-7,12H,1-3H3/q-1.
What are the key properties of S-[1-(3,4-dimethoxyphenyl)-2-nitroethyl] ethanethioate?
S-[1-(3,4-dimethoxyphenyl)-2-nitroethyl] ethanethioate has a molecular weight of 284.31 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(3,4-dimethoxyphenyl)-2-nitroethyl] ethanethioate is sourced from PubChem (CID 134109071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).