4-[2-[(2-methylthiolan-2-yl)methylamino]ethoxy]benzoic acid

C15H21NO3S — CID 103259878

IUPAC4-[2-[(2-methylthiolan-2-yl)methylamino]ethoxy]benzoic acid
SMILESCC1(CNCCOc2ccc(C(=O)O)cc2)CCCS1
InChIInChI=1S/C15H21NO3S/c1-15(7-2-10-20-15)11-16-8-9-19-13-5-3-12(4-6-13)14(17)18/h3-6,16H,2,7-11H2,1H3,(H,17,18)
InChIKeyDHXVHFIEQQHIAP-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.64
Rot. Bonds7

About 4-[2-[(2-methylthiolan-2-yl)methylamino]ethoxy]benzoic acid

4-[2-[(2-methylthiolan-2-yl)methylamino]ethoxy]benzoic acid (PubChem CID 103259878) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 4-[2-[(2-methylthiolan-2-yl)methylamino]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2-methylthiolan-2-yl)methylamino]ethoxy]benzoic acid
PubChem CID103259878
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name4-[2-[(2-methylthiolan-2-yl)methylamino]ethoxy]benzoic acid
SMILESCC1(CNCCOc2ccc(C(=O)O)cc2)CCCS1
InChIInChI=1S/C15H21NO3S/c1-15(7-2-10-20-15)11-16-8-9-19-13-5-3-12(4-6-13)14(17)18/h3-6,16H,2,7-11H2,1H3,(H,17,18)
InChIKeyDHXVHFIEQQHIAP-UHFFFAOYSA-N
XLogP2.64
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(4-hydroxyoxan-4-yl)methylamino]ethoxy]benzoic acid
CID 103257012
2-[4-[[(2-methylthiolan-2-yl)methylamino]methyl]phenoxy]acetamide
CID 80528735
2-(4-carbamothioylphenoxy)-N-[(2-methylthiolan-2-yl)methyl]acetamide
CID 80743214
4-[2-[(3-methyl-2-propan-2-ylbutyl)amino]ethoxy]benzoic acid
CID 103268744
4-[2-(butylamino)ethoxy]benzoic acid
CID 103232655
4-[2-[(2-hydroxy-3-methylbutyl)amino]ethoxy]benzoic acid
CID 103264238
4-[2-[(2-hydroxy-2-methylbutyl)amino]ethoxy]benzoic acid
CID 103253499
4-[2-(2-cyclopropylethylamino)ethoxy]benzoic acid
CID 103255061
3-[[(2R)-2-methylthiolan-2-yl]methylcarbamoyl]benzoic acid
CID 124592899
3-(2-methoxyethoxy)-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine
CID 103409591
4-[[(2-methylthiolan-2-yl)methylamino]methyl]pyrimidine-5-carboxylic acid
CID 103259882
3-fluoro-4-[(2-methylthiolan-2-yl)methylcarbamoylamino]benzoic acid
CID 80744574

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-methylthiolan-2-yl)methylamino]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[(2-methylthiolan-2-yl)methylamino]ethoxy]benzoic acid (CID 103259878) is 4-[2-[(2-methylthiolan-2-yl)methylamino]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[(2-methylthiolan-2-yl)methylamino]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[(2-methylthiolan-2-yl)methylamino]ethoxy]benzoic acid is CC1(CNCCOc2ccc(C(=O)O)cc2)CCCS1.
What is the InChIKey of 4-[2-[(2-methylthiolan-2-yl)methylamino]ethoxy]benzoic acid?
The InChIKey is DHXVHFIEQQHIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-15(7-2-10-20-15)11-16-8-9-19-13-5-3-12(4-6-13)14(17)18/h3-6,16H,2,7-11H2,1H3,(H,17,18).
What are the key properties of 4-[2-[(2-methylthiolan-2-yl)methylamino]ethoxy]benzoic acid?
4-[2-[(2-methylthiolan-2-yl)methylamino]ethoxy]benzoic acid has a molecular weight of 295.40 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-methylthiolan-2-yl)methylamino]ethoxy]benzoic acid is sourced from PubChem (CID 103259878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).