(E)-3-[4-[[methyl(thiolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid

C15H19NO2S — CID 109375455

IUPAC(E)-3-[4-[[methyl(thiolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCN(Cc1ccc(/C=C/C(=O)O)cc1)C1CCSC1
InChIInChI=1S/C15H19NO2S/c1-16(14-8-9-19-11-14)10-13-4-2-12(3-5-13)6-7-15(17)18/h2-7,14H,8-11H2,1H3,(H,17,18)/b7-6+
InChIKeyFJYCRXGLAKJDMG-VOTSOKGWSA-N
MW277.39 g/mol
LogP2.72
Rot. Bonds5

About (E)-3-[4-[[methyl(thiolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid

(E)-3-[4-[[methyl(thiolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 109375455) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is (E)-3-[4-[[methyl(thiolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[methyl(thiolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID109375455
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Name(E)-3-[4-[[methyl(thiolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCN(Cc1ccc(/C=C/C(=O)O)cc1)C1CCSC1
InChIInChI=1S/C15H19NO2S/c1-16(14-8-9-19-11-14)10-13-4-2-12(3-5-13)6-7-15(17)18/h2-7,14H,8-11H2,1H3,(H,17,18)/b7-6+
InChIKeyFJYCRXGLAKJDMG-VOTSOKGWSA-N
XLogP2.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[[cyclopentyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375436
(E)-3-[4-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 24950316
3-[4-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76912098
N-[[4-(aminomethyl)phenyl]methyl]-N-methylthiolan-3-amine
CID 43296812
3-[4-[[(2-cyclopropylacetyl)-methylamino]methyl]phenyl]prop-2-enoic acid
CID 76909866
3-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 76908171
(E)-3-(4-methylphenyl)-N-phenyl-N-(thiolan-3-yl)prop-2-enamide
CID 146661396
3-[4-[[bis(cyclopropylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 77022662
3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]prop-2-enoic acid
CID 54971818
(E)-3-[4-(diethylaminomethyl)phenyl]prop-2-enoic acid;hydrochloride
CID 71692542
[5-[[methyl(thiolan-3-yl)amino]methyl]furan-2-yl]methanol
CID 115880216
(E)-3-[4-[[(2-amino-2-oxoethyl)-methylamino]methyl]phenyl]prop-2-enoic acid
CID 94233067

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[methyl(thiolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[methyl(thiolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid (CID 109375455) is (E)-3-[4-[[methyl(thiolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[methyl(thiolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[methyl(thiolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid is CN(Cc1ccc(/C=C/C(=O)O)cc1)C1CCSC1.
What is the InChIKey of (E)-3-[4-[[methyl(thiolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is FJYCRXGLAKJDMG-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-16(14-8-9-19-11-14)10-13-4-2-12(3-5-13)6-7-15(17)18/h2-7,14H,8-11H2,1H3,(H,17,18)/b7-6+.
What are the key properties of (E)-3-[4-[[methyl(thiolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[[methyl(thiolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 277.39 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[methyl(thiolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 109375455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).