3-(cyclopropylmethoxy)-4-[2-(dimethylamino)ethylsulfanyloxy]benzoic acid

C15H21NO4S — CID 144638715

IUPAC3-(cyclopropylmethoxy)-4-[2-(dimethylamino)ethylsulfanyloxy]benzoic acid
SMILESCN(C)CCSOc1ccc(C(=O)O)cc1OCC1CC1
InChIInChI=1S/C15H21NO4S/c1-16(2)7-8-21-20-13-6-5-12(15(17)18)9-14(13)19-10-11-3-4-11/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,17,18)
InChIKeyZUNMWUDKASBATH-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.76
Rot. Bonds9

About 3-(cyclopropylmethoxy)-4-[2-(dimethylamino)ethylsulfanyloxy]benzoic acid

3-(cyclopropylmethoxy)-4-[2-(dimethylamino)ethylsulfanyloxy]benzoic acid (PubChem CID 144638715) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 3-(cyclopropylmethoxy)-4-[2-(dimethylamino)ethylsulfanyloxy]benzoic acid.

Molecular Properties

Compound Name3-(cyclopropylmethoxy)-4-[2-(dimethylamino)ethylsulfanyloxy]benzoic acid
PubChem CID144638715
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name3-(cyclopropylmethoxy)-4-[2-(dimethylamino)ethylsulfanyloxy]benzoic acid
SMILESCN(C)CCSOc1ccc(C(=O)O)cc1OCC1CC1
InChIInChI=1S/C15H21NO4S/c1-16(2)7-8-21-20-13-6-5-12(15(17)18)9-14(13)19-10-11-3-4-11/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,17,18)
InChIKeyZUNMWUDKASBATH-UHFFFAOYSA-N
XLogP2.76
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-bis(cyclopropylmethoxy)benzoic acid
CID 102594223
4-methoxy-3-(piperidin-4-ylmethoxy)benzoic acid
CID 117053831
3-(cyclobutylmethoxy)-4-methylbenzoic acid
CID 65458690
4-(cyclopropylmethoxy)-3-sulfamoylbenzoic acid
CID 43560583
3-methoxy-4-(piperidin-4-ylmethoxy)benzoic acid
CID 117053439
4-amino-3-(cyclopentylmethoxy)benzoic acid
CID 61344123
5-amino-2-(cyclopropylmethoxy)benzoic acid
CID 43560606
3-(cyclopropylmethoxy)-4-(difluoromethoxymethyl)benzoic acid
CID 90104836
3-(cyclopropylmethoxy)-4-(2,2,2-trifluoroethoxy)benzamide
CID 68981863
4-[3-(dimethylamino)propoxy]-3-methylbenzoic acid
CID 62702605
2-(cyclopropylmethoxy)-5-(trifluoromethyl)benzoic acid
CID 55107907
5-amino-2-(cyclopropylmethoxy)-N,N-dimethylbenzamide
CID 134821730

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethoxy)-4-[2-(dimethylamino)ethylsulfanyloxy]benzoic acid?
The IUPAC name of 3-(cyclopropylmethoxy)-4-[2-(dimethylamino)ethylsulfanyloxy]benzoic acid (CID 144638715) is 3-(cyclopropylmethoxy)-4-[2-(dimethylamino)ethylsulfanyloxy]benzoic acid.
What is the SMILES notation for 3-(cyclopropylmethoxy)-4-[2-(dimethylamino)ethylsulfanyloxy]benzoic acid?
The canonical SMILES for 3-(cyclopropylmethoxy)-4-[2-(dimethylamino)ethylsulfanyloxy]benzoic acid is CN(C)CCSOc1ccc(C(=O)O)cc1OCC1CC1.
What is the InChIKey of 3-(cyclopropylmethoxy)-4-[2-(dimethylamino)ethylsulfanyloxy]benzoic acid?
The InChIKey is ZUNMWUDKASBATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-16(2)7-8-21-20-13-6-5-12(15(17)18)9-14(13)19-10-11-3-4-11/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,17,18).
What are the key properties of 3-(cyclopropylmethoxy)-4-[2-(dimethylamino)ethylsulfanyloxy]benzoic acid?
3-(cyclopropylmethoxy)-4-[2-(dimethylamino)ethylsulfanyloxy]benzoic acid has a molecular weight of 311.40 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethoxy)-4-[2-(dimethylamino)ethylsulfanyloxy]benzoic acid is sourced from PubChem (CID 144638715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).