1-[(4-ethylsulfanylphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid

C14H19NO2S — CID 116958179

IUPAC1-[(4-ethylsulfanylphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid
SMILESCCSc1ccc(C(NC)C2(C(=O)O)CC2)cc1
InChIInChI=1S/C14H19NO2S/c1-3-18-11-6-4-10(5-7-11)12(15-2)14(8-9-14)13(16)17/h4-7,12,15H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyJEOJYQNEQZSCAF-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.92
Rot. Bonds6

About 1-[(4-ethylsulfanylphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid

1-[(4-ethylsulfanylphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid (PubChem CID 116958179) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 1-[(4-ethylsulfanylphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-ethylsulfanylphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid
PubChem CID116958179
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name1-[(4-ethylsulfanylphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid
SMILESCCSc1ccc(C(NC)C2(C(=O)O)CC2)cc1
InChIInChI=1S/C14H19NO2S/c1-3-18-11-6-4-10(5-7-11)12(15-2)14(8-9-14)13(16)17/h4-7,12,15H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyJEOJYQNEQZSCAF-UHFFFAOYSA-N
XLogP2.92
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(4-ethylsulfanylphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[methylamino-(4-methylsulfanylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116958178
1-[amino-(4-ethylsulfanylphenyl)methyl]cyclobutane-1-carboxylic acid
CID 116944096
2-(4-ethylsulfanylphenyl)-2-(methylamino)acetic acid
CID 82473470
1-[(4-fluorophenyl)-(methylamino)methyl]cyclobutane-1-carboxylic acid
CID 116958929
1-[(4-methoxyphenyl)-(methylamino)methyl]cyclobutane-1-carboxylic acid
CID 116958932
4-(4-ethylsulfanylphenyl)-4-(methylamino)butan-2-one
CID 116956055
(E)-4-(4-ethylsulfanylphenyl)-4-(methylamino)but-2-enoic acid
CID 116956346
1-[(3-bromo-4-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid
CID 116958147
3-(4-ethylsulfanylphenyl)-2-(methylamino)-3-oxopropanoic acid
CID 116924218
2-(4-ethylsulfanylphenyl)sulfanylpropanoic acid
CID 116852440
1-(4-ethylsulfanylphenyl)-1-(methylamino)propan-2-ol
CID 116859470
1-[methylamino(1H-pyrrol-3-yl)methyl]cyclobutane-1-carboxylic acid
CID 116958953

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylsulfanylphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(4-ethylsulfanylphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid (CID 116958179) is 1-[(4-ethylsulfanylphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-ethylsulfanylphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(4-ethylsulfanylphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid is CCSc1ccc(C(NC)C2(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[(4-ethylsulfanylphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is JEOJYQNEQZSCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-3-18-11-6-4-10(5-7-11)12(15-2)14(8-9-14)13(16)17/h4-7,12,15H,3,8-9H2,1-2H3,(H,16,17).
What are the key properties of 1-[(4-ethylsulfanylphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid?
1-[(4-ethylsulfanylphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 265.38 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylsulfanylphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 116958179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).