O-[1-(4-methoxyphenyl)-2-nitroethyl] ethanethioate

C11H13NO4S — CID 121224935

IUPACO-[1-(4-methoxyphenyl)-2-nitroethyl] ethanethioate
SMILESCOc1ccc(C(C[N+](=O)[O-])OC(C)=S)cc1
InChIInChI=1S/C11H13NO4S/c1-8(17)16-11(7-12(13)14)9-3-5-10(15-2)6-4-9/h3-6,11H,7H2,1-2H3
InChIKeyUNGNQVYUZBHSMT-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.38
Rot. Bonds5

About O-[1-(4-methoxyphenyl)-2-nitroethyl] ethanethioate

O-[1-(4-methoxyphenyl)-2-nitroethyl] ethanethioate (PubChem CID 121224935) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is O-[1-(4-methoxyphenyl)-2-nitroethyl] ethanethioate.

Molecular Properties

Compound NameO-[1-(4-methoxyphenyl)-2-nitroethyl] ethanethioate
PubChem CID121224935
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC NameO-[1-(4-methoxyphenyl)-2-nitroethyl] ethanethioate
SMILESCOc1ccc(C(C[N+](=O)[O-])OC(C)=S)cc1
InChIInChI=1S/C11H13NO4S/c1-8(17)16-11(7-12(13)14)9-3-5-10(15-2)6-4-9/h3-6,11H,7H2,1-2H3
InChIKeyUNGNQVYUZBHSMT-UHFFFAOYSA-N
XLogP2.38
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.38
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(4-methoxyphenyl)-N,N-dimethyl-4-nitrobutanethioamide
CID 135070692
3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]pentane-2,4-dione
CID 71812882
methyl (3R,4S)-4-(4-methoxyphenyl)-5-nitro-3-phenylpentanoate
CID 102173330
2-(4-methoxyphenyl)-3-nitropropanenitrile
CID 102279648
(2R,3S)-2-(4-methoxyphenyl)-N-methyl-4-nitro-3-phenylbutanamide
CID 102496979
(2-nitro-1-phenylethyl) 2-methylprop-2-enoate
CID 70388318
2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedinitrile
CID 121000504
1-(2,4-dinitropentan-3-yl)-4-methoxybenzene
CID 14176835
1-methoxy-4-(2-nitro-1-phenylethyl)sulfonylbenzene
CID 15312289
(2R,3R)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpentan-1-one
CID 54769690
1-methoxy-4-(1-methoxy-3-nitrobutyl)benzene
CID 15473959
dimethyl 2-fluoro-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate
CID 102507838

Frequently Asked Questions

What is the IUPAC name of O-[1-(4-methoxyphenyl)-2-nitroethyl] ethanethioate?
The IUPAC name of O-[1-(4-methoxyphenyl)-2-nitroethyl] ethanethioate (CID 121224935) is O-[1-(4-methoxyphenyl)-2-nitroethyl] ethanethioate.
What is the SMILES notation for O-[1-(4-methoxyphenyl)-2-nitroethyl] ethanethioate?
The canonical SMILES for O-[1-(4-methoxyphenyl)-2-nitroethyl] ethanethioate is COc1ccc(C(C[N+](=O)[O-])OC(C)=S)cc1.
What is the InChIKey of O-[1-(4-methoxyphenyl)-2-nitroethyl] ethanethioate?
The InChIKey is UNGNQVYUZBHSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-8(17)16-11(7-12(13)14)9-3-5-10(15-2)6-4-9/h3-6,11H,7H2,1-2H3.
What are the key properties of O-[1-(4-methoxyphenyl)-2-nitroethyl] ethanethioate?
O-[1-(4-methoxyphenyl)-2-nitroethyl] ethanethioate has a molecular weight of 255.29 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[1-(4-methoxyphenyl)-2-nitroethyl] ethanethioate is sourced from PubChem (CID 121224935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).