3-(dimethylcarbamothioyloxy)-5-ethoxycarbonylbenzoic acid

C13H15NO5S — CID 87797414

IUPAC3-(dimethylcarbamothioyloxy)-5-ethoxycarbonylbenzoic acid
SMILESCCOC(=O)c1cc(OC(=S)N(C)C)cc(C(=O)O)c1
InChIInChI=1S/C13H15NO5S/c1-4-18-12(17)9-5-8(11(15)16)6-10(7-9)19-13(20)14(2)3/h5-7H,4H2,1-3H3,(H,15,16)
InChIKeyPORPEDIEYXQRIC-UHFFFAOYSA-N
MW297.33 g/mol
LogP1.79
Rot. Bonds4

About 3-(dimethylcarbamothioyloxy)-5-ethoxycarbonylbenzoic acid

3-(dimethylcarbamothioyloxy)-5-ethoxycarbonylbenzoic acid (PubChem CID 87797414) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is 3-(dimethylcarbamothioyloxy)-5-ethoxycarbonylbenzoic acid.

Molecular Properties

Compound Name3-(dimethylcarbamothioyloxy)-5-ethoxycarbonylbenzoic acid
PubChem CID87797414
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name3-(dimethylcarbamothioyloxy)-5-ethoxycarbonylbenzoic acid
SMILESCCOC(=O)c1cc(OC(=S)N(C)C)cc(C(=O)O)c1
InChIInChI=1S/C13H15NO5S/c1-4-18-12(17)9-5-8(11(15)16)6-10(7-9)19-13(20)14(2)3/h5-7H,4H2,1-3H3,(H,15,16)
InChIKeyPORPEDIEYXQRIC-UHFFFAOYSA-N
XLogP1.79
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxycarbonyl-5-methoxybenzoic acid
CID 15472357
3-ethoxycarbonyl-5-(2-methylpropoxy)benzoic acid
CID 67305199
3-(bromomethyl)-5-ethoxycarbonylbenzoic acid
CID 69129934
3-ethoxycarbonyl-5-(methoxymethyl)benzoic acid
CID 69129941
3-chlorosulfonyl-5-ethoxycarbonylbenzoic acid
CID 87513619
3-ethoxycarbonyl-5-(4-methylphenyl)sulfonyloxybenzoic acid
CID 87357093
6-ethoxycarbonylazulene-2-carboxylic acid
CID 90906304
3-(3-bromo-2-oxopropyl)-5-ethoxycarbonylbenzoic acid
CID 134640837
ethyl 3-ethoxy-5-propanoylbenzoate
CID 134642064
ethyl 3-(cyanomethyl)-5-(dimethylcarbamoyl)benzoate
CID 58966763
diethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 11393300
potassium 3,5-bis(ethoxycarbonyl)benzenesulfonic acid
CID 23355943

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylcarbamothioyloxy)-5-ethoxycarbonylbenzoic acid?
The IUPAC name of 3-(dimethylcarbamothioyloxy)-5-ethoxycarbonylbenzoic acid (CID 87797414) is 3-(dimethylcarbamothioyloxy)-5-ethoxycarbonylbenzoic acid.
What is the SMILES notation for 3-(dimethylcarbamothioyloxy)-5-ethoxycarbonylbenzoic acid?
The canonical SMILES for 3-(dimethylcarbamothioyloxy)-5-ethoxycarbonylbenzoic acid is CCOC(=O)c1cc(OC(=S)N(C)C)cc(C(=O)O)c1.
What is the InChIKey of 3-(dimethylcarbamothioyloxy)-5-ethoxycarbonylbenzoic acid?
The InChIKey is PORPEDIEYXQRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-4-18-12(17)9-5-8(11(15)16)6-10(7-9)19-13(20)14(2)3/h5-7H,4H2,1-3H3,(H,15,16).
What are the key properties of 3-(dimethylcarbamothioyloxy)-5-ethoxycarbonylbenzoic acid?
3-(dimethylcarbamothioyloxy)-5-ethoxycarbonylbenzoic acid has a molecular weight of 297.33 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylcarbamothioyloxy)-5-ethoxycarbonylbenzoic acid is sourced from PubChem (CID 87797414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).