3-(4-methoxyphenyl)-2-nitropropanethioic S-acid

C10H11NO4S — CID 87676467

IUPAC3-(4-methoxyphenyl)-2-nitropropanethioic S-acid
SMILESCOc1ccc(CC(C(=O)S)[N+](=O)[O-])cc1
InChIInChI=1S/C10H11NO4S/c1-15-8-4-2-7(3-5-8)6-9(10(12)16)11(13)14/h2-5,9H,6H2,1H3,(H,12,16)
InChIKeyAUOZSQLWSPRGDC-UHFFFAOYSA-N
MW241.27 g/mol
LogP1.34
Rot. Bonds5

About 3-(4-methoxyphenyl)-2-nitropropanethioic S-acid

3-(4-methoxyphenyl)-2-nitropropanethioic S-acid (PubChem CID 87676467) has the molecular formula C10H11NO4S and a molecular weight of 241.27 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2-nitropropanethioic S-acid.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2-nitropropanethioic S-acid
PubChem CID87676467
Molecular FormulaC10H11NO4S
Molecular Weight241.27 g/mol
Exact Mass241.04
IUPAC Name3-(4-methoxyphenyl)-2-nitropropanethioic S-acid
SMILESCOc1ccc(CC(C(=O)S)[N+](=O)[O-])cc1
InChIInChI=1S/C10H11NO4S/c1-15-8-4-2-7(3-5-8)6-9(10(12)16)11(13)14/h2-5,9H,6H2,1H3,(H,12,16)
InChIKeyAUOZSQLWSPRGDC-UHFFFAOYSA-N
XLogP1.34
TPSA69.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-methoxy-4-(2-nitrobutyl)benzene
CID 121217488
(4-methoxyphenyl)methanol;nitric acid
CID 71402449
3-(4-methoxyphenyl)-3-nitropropanethioic S-acid
CID 87676468
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
methyl (E,4S)-5-(4-methoxyphenyl)-4-nitrooxypent-2-enoate
CID 11119512
(2S)-2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoic acid
CID 88752303
methyl (E)-5-(4-methoxyphenyl)-2-nitropent-4-enoate
CID 102578095
1-[2-(4-methoxyphenyl)-1-nitroethyl]cycloheptene
CID 10401179
methyl 2-hydroxy-3-(4-methoxyphenyl)propanoate
CID 523519
(3R)-3-amino-4-(4-methoxyphenyl)butan-2-one;ethane
CID 143607280
2-[(4-methoxyphenyl)methyl]butanediamide
CID 70065989
ethyl (2R)-3-(4-methylphenyl)-2-nitropropanoate
CID 129405127

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-2-nitropropanethioic S-acid?
The IUPAC name of 3-(4-methoxyphenyl)-2-nitropropanethioic S-acid (CID 87676467) is 3-(4-methoxyphenyl)-2-nitropropanethioic S-acid.
What is the SMILES notation for 3-(4-methoxyphenyl)-2-nitropropanethioic S-acid?
The canonical SMILES for 3-(4-methoxyphenyl)-2-nitropropanethioic S-acid is COc1ccc(CC(C(=O)S)[N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-2-nitropropanethioic S-acid?
The InChIKey is AUOZSQLWSPRGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4S/c1-15-8-4-2-7(3-5-8)6-9(10(12)16)11(13)14/h2-5,9H,6H2,1H3,(H,12,16).
What are the key properties of 3-(4-methoxyphenyl)-2-nitropropanethioic S-acid?
3-(4-methoxyphenyl)-2-nitropropanethioic S-acid has a molecular weight of 241.27 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2-nitropropanethioic S-acid is sourced from PubChem (CID 87676467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).