S-[1-(4-hydroxy-3-methoxyphenyl)-2-nitroethyl] ethanethioate

C11H12NO5S- — CID 134111851

IUPACS-[1-(4-hydroxy-3-methoxyphenyl)-2-nitroethyl] ethanethioate
SMILESCOc1cc(C([CH-][N+](=O)[O-])SC(C)=O)ccc1O
InChIInChI=1S/C11H12NO5S/c1-7(13)18-11(6-12(15)16)8-3-4-9(14)10(5-8)17-2/h3-6,11,14H,1-2H3/q-1
InChIKeyPMPCIXSMBRYEBQ-UHFFFAOYSA-N
MW270.29 g/mol
LogP2.16
Rot. Bonds5

About S-[1-(4-hydroxy-3-methoxyphenyl)-2-nitroethyl] ethanethioate

S-[1-(4-hydroxy-3-methoxyphenyl)-2-nitroethyl] ethanethioate (PubChem CID 134111851) has the molecular formula C11H12NO5S- and a molecular weight of 270.29 g/mol. Its IUPAC name is S-[1-(4-hydroxy-3-methoxyphenyl)-2-nitroethyl] ethanethioate.

Molecular Properties

Compound NameS-[1-(4-hydroxy-3-methoxyphenyl)-2-nitroethyl] ethanethioate
PubChem CID134111851
Molecular FormulaC11H12NO5S-
Molecular Weight270.29 g/mol
Exact Mass270.04
IUPAC NameS-[1-(4-hydroxy-3-methoxyphenyl)-2-nitroethyl] ethanethioate
SMILESCOc1cc(C([CH-][N+](=O)[O-])SC(C)=O)ccc1O
InChIInChI=1S/C11H12NO5S/c1-7(13)18-11(6-12(15)16)8-3-4-9(14)10(5-8)17-2/h3-6,11,14H,1-2H3/q-1
InChIKeyPMPCIXSMBRYEBQ-UHFFFAOYSA-N
XLogP2.16
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.16
H-Bond Donors ≤ 51
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-(3,4-dimethoxyphenyl)-2-nitroethyl] ethanethioate
CID 134109071
S-(1-naphthalen-2-yl-2-nitroethyl) ethanethioate
CID 134111873
4-(1-hydroxy-2-nitroethyl)-2-methoxyphenol
CID 15664685
4-[(1S)-1-hydroxy-2-nitroethyl]-2-methoxyphenol
CID 125478483
(2R)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid
CID 736173
2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetamide
CID 22339410
2-methoxy-4-(1-methylsulfanylethyl)phenol
CID 86126303
ethane;2-methoxy-4-nitrophenol
CID 91188946
(3S)-3-azaniumyl-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 25418563
4-[(1R)-1-aminoethyl]-2-methoxyphenol
CID 42282043
1,2-bis(4-hydroxy-3-methoxyphenyl)propan-1-one
CID 86575310
4-[(1S)-1-aminoethyl]-2-methoxyphenol;hydrochloride
CID 171222640

Frequently Asked Questions

What is the IUPAC name of S-[1-(4-hydroxy-3-methoxyphenyl)-2-nitroethyl] ethanethioate?
The IUPAC name of S-[1-(4-hydroxy-3-methoxyphenyl)-2-nitroethyl] ethanethioate (CID 134111851) is S-[1-(4-hydroxy-3-methoxyphenyl)-2-nitroethyl] ethanethioate.
What is the SMILES notation for S-[1-(4-hydroxy-3-methoxyphenyl)-2-nitroethyl] ethanethioate?
The canonical SMILES for S-[1-(4-hydroxy-3-methoxyphenyl)-2-nitroethyl] ethanethioate is COc1cc(C([CH-][N+](=O)[O-])SC(C)=O)ccc1O.
What is the InChIKey of S-[1-(4-hydroxy-3-methoxyphenyl)-2-nitroethyl] ethanethioate?
The InChIKey is PMPCIXSMBRYEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12NO5S/c1-7(13)18-11(6-12(15)16)8-3-4-9(14)10(5-8)17-2/h3-6,11,14H,1-2H3/q-1.
What are the key properties of S-[1-(4-hydroxy-3-methoxyphenyl)-2-nitroethyl] ethanethioate?
S-[1-(4-hydroxy-3-methoxyphenyl)-2-nitroethyl] ethanethioate has a molecular weight of 270.29 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(4-hydroxy-3-methoxyphenyl)-2-nitroethyl] ethanethioate is sourced from PubChem (CID 134111851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).