[4-(methylamino)phenyl]methyl 2-sulfanylpropanoate

C11H15NO2S — CID 139308060

IUPAC[4-(methylamino)phenyl]methyl 2-sulfanylpropanoate
SMILESCNc1ccc(COC(=O)C(C)S)cc1
InChIInChI=1S/C11H15NO2S/c1-8(15)11(13)14-7-9-3-5-10(12-2)6-4-9/h3-6,8,12,15H,7H2,1-2H3
InChIKeyGUDCHAKANCMWPQ-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.09
Rot. Bonds4

About [4-(methylamino)phenyl]methyl 2-sulfanylpropanoate

[4-(methylamino)phenyl]methyl 2-sulfanylpropanoate (PubChem CID 139308060) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is [4-(methylamino)phenyl]methyl 2-sulfanylpropanoate.

Molecular Properties

Compound Name[4-(methylamino)phenyl]methyl 2-sulfanylpropanoate
PubChem CID139308060
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name[4-(methylamino)phenyl]methyl 2-sulfanylpropanoate
SMILESCNc1ccc(COC(=O)C(C)S)cc1
InChIInChI=1S/C11H15NO2S/c1-8(15)11(13)14-7-9-3-5-10(12-2)6-4-9/h3-6,8,12,15H,7H2,1-2H3
InChIKeyGUDCHAKANCMWPQ-UHFFFAOYSA-N
XLogP2.09
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(methylamino)phenyl]phenyl]methyl acetate
CID 160628710
[4-(methylamino)phenyl]methyl 2,2-dimethylpropanoate;molecular hydrogen
CID 142561776
[4-(methylamino)phenyl]methyl cyclohexanecarboxylate
CID 167208592
(4-bromophenyl)methyl 4-(methylamino)benzoate
CID 104698988
ethane;[4-(methylamino)phenyl]methyl N-[2-(methylamino)-2-oxoethyl]carbamate
CID 142474647
ethane;[4-(ethylamino)phenyl]methyl 2-methylpropanoate
CID 170794624
[4-[[4-(methylamino)phenyl]methoxycarbonylamino]phenyl]methyl formate
CID 130458380
[4-(methylamino)phenyl]methyl N-[2-[ethoxycarbonyl(methyl)amino]ethyl]-N-methylcarbamate
CID 171843698
(4-fluorophenyl)methyl (2S)-2-(4-fluoroanilino)propanoate
CID 57047709
[4-(ethoxycarbonylamino)phenyl]methyl 2-methylpropanoate
CID 162728348
4-[[4-(methylamino)phenoxy]methyl]benzamide
CID 54908957
methane;[4-(methylamino)phenyl]methyl N-[2-[methoxycarbonyl(methyl)amino]ethyl]-N-methylcarbamate;molecular hydrogen
CID 171843577

Frequently Asked Questions

What is the IUPAC name of [4-(methylamino)phenyl]methyl 2-sulfanylpropanoate?
The IUPAC name of [4-(methylamino)phenyl]methyl 2-sulfanylpropanoate (CID 139308060) is [4-(methylamino)phenyl]methyl 2-sulfanylpropanoate.
What is the SMILES notation for [4-(methylamino)phenyl]methyl 2-sulfanylpropanoate?
The canonical SMILES for [4-(methylamino)phenyl]methyl 2-sulfanylpropanoate is CNc1ccc(COC(=O)C(C)S)cc1.
What is the InChIKey of [4-(methylamino)phenyl]methyl 2-sulfanylpropanoate?
The InChIKey is GUDCHAKANCMWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-8(15)11(13)14-7-9-3-5-10(12-2)6-4-9/h3-6,8,12,15H,7H2,1-2H3.
What are the key properties of [4-(methylamino)phenyl]methyl 2-sulfanylpropanoate?
[4-(methylamino)phenyl]methyl 2-sulfanylpropanoate has a molecular weight of 225.31 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylamino)phenyl]methyl 2-sulfanylpropanoate is sourced from PubChem (CID 139308060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).