3-(dimethylcarbamoylsulfanyl)-5-methoxybenzoic acid

C11H13NO4S — CID 150227287

IUPAC3-(dimethylcarbamoylsulfanyl)-5-methoxybenzoic acid
SMILESCOc1cc(SC(=O)N(C)C)cc(C(=O)O)c1
InChIInChI=1S/C11H13NO4S/c1-12(2)11(15)17-9-5-7(10(13)14)4-8(6-9)16-3/h4-6H,1-3H3,(H,13,14)
InChIKeyFUSQLNPBFHRZIN-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.17
Rot. Bonds3

About 3-(dimethylcarbamoylsulfanyl)-5-methoxybenzoic acid

3-(dimethylcarbamoylsulfanyl)-5-methoxybenzoic acid (PubChem CID 150227287) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 3-(dimethylcarbamoylsulfanyl)-5-methoxybenzoic acid.

Molecular Properties

Compound Name3-(dimethylcarbamoylsulfanyl)-5-methoxybenzoic acid
PubChem CID150227287
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name3-(dimethylcarbamoylsulfanyl)-5-methoxybenzoic acid
SMILESCOc1cc(SC(=O)N(C)C)cc(C(=O)O)c1
InChIInChI=1S/C11H13NO4S/c1-12(2)11(15)17-9-5-7(10(13)14)4-8(6-9)16-3/h4-6H,1-3H3,(H,13,14)
InChIKeyFUSQLNPBFHRZIN-UHFFFAOYSA-N
XLogP2.17
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(dimethylcarbamothioyloxy)-5-(dimethylcarbamoylsulfanyl)benzoate
CID 169318291
4-deuterio-3,5-dimethoxybenzoic acid
CID 11159692
3-(hydroxymethyl)-5-methoxybenzoic acid
CID 66589238
3-ethoxycarbonyl-5-methoxybenzoic acid
CID 15472357
3,5-dimethoxybenzoyl fluoride
CID 102051744
3-methoxy-5-pentan-3-yloxybenzoic acid
CID 21061969
S-[3-amino-5-(dimethylcarbamoylsulfanyl)phenyl] N,N-dimethylcarbamothioate;S-[3-carbamoyl-5-(dimethylcarbamoylsulfanyl)phenyl] N,N-dimethylcarbamothioate;methane
CID 158698773
3-methoxy-5-pyrrolidin-1-ylbenzoic acid
CID 156591947
3-[4-(dimethylsulfamoyl)phenyl]-5-methoxybenzoic acid
CID 53228822
3-[2-(dimethylamino)ethyl-methylcarbamoyl]-5-methoxybenzoic acid;formic acid
CID 154905672
3-methoxy-5-(piperidine-1-carbonyl)benzoic acid
CID 58738055
2-(3-methoxy-5-methylsulfanylphenyl)-2-methylpropanoic acid
CID 142912164

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylcarbamoylsulfanyl)-5-methoxybenzoic acid?
The IUPAC name of 3-(dimethylcarbamoylsulfanyl)-5-methoxybenzoic acid (CID 150227287) is 3-(dimethylcarbamoylsulfanyl)-5-methoxybenzoic acid.
What is the SMILES notation for 3-(dimethylcarbamoylsulfanyl)-5-methoxybenzoic acid?
The canonical SMILES for 3-(dimethylcarbamoylsulfanyl)-5-methoxybenzoic acid is COc1cc(SC(=O)N(C)C)cc(C(=O)O)c1.
What is the InChIKey of 3-(dimethylcarbamoylsulfanyl)-5-methoxybenzoic acid?
The InChIKey is FUSQLNPBFHRZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-12(2)11(15)17-9-5-7(10(13)14)4-8(6-9)16-3/h4-6H,1-3H3,(H,13,14).
What are the key properties of 3-(dimethylcarbamoylsulfanyl)-5-methoxybenzoic acid?
3-(dimethylcarbamoylsulfanyl)-5-methoxybenzoic acid has a molecular weight of 255.29 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylcarbamoylsulfanyl)-5-methoxybenzoic acid is sourced from PubChem (CID 150227287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).