2-ethylsulfanyl-3-phenylprop-2-enoic acid

C11H12O2S — CID 57205662

IUPAC2-ethylsulfanyl-3-phenylprop-2-enoic acid
SMILESCCSC(=Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H12O2S/c1-2-14-10(11(12)13)8-9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,12,13)
InChIKeySOKRNTHGNNEWLK-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.87
Rot. Bonds4

About 2-ethylsulfanyl-3-phenylprop-2-enoic acid

2-ethylsulfanyl-3-phenylprop-2-enoic acid (PubChem CID 57205662) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is 2-ethylsulfanyl-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name2-ethylsulfanyl-3-phenylprop-2-enoic acid
PubChem CID57205662
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Name2-ethylsulfanyl-3-phenylprop-2-enoic acid
SMILESCCSC(=Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H12O2S/c1-2-14-10(11(12)13)8-9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,12,13)
InChIKeySOKRNTHGNNEWLK-UHFFFAOYSA-N
XLogP2.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-ethylsulfanyl-3-phenylprop-2-enoic 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

(E)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-3-phenylprop-2-enoic acid
CID 16633915
[(Z)-2-ethylsulfanyl-2-(methyldisulfanyl)ethenyl]benzene
CID 134996556
ethyl 2-methylsulfanyl-3-phenylprop-2-enoate
CID 71381071
(2E)-2-benzylidenehexanoic acid
CID 5354388
2-benzylidene-3-ethylbutanedioic acid
CID 54436000
(2E)-2-benzylideneheptanoic acid
CID 14318164
(Z)-2-[(Z)-3-oxo-1,3-diphenylprop-1-en-2-yl]sulfanyl-1,3-diphenylprop-2-en-1-one
CID 11476367
2-hydroxy-3-phenylprop-2-enoic acid;methane
CID 66953163
germane;2-hydroxy-3-phenylprop-2-enoic acid
CID 174439173
4-benzylidene-2-methylhex-2-enoic acid
CID 126650442
(2Z)-2-benzylidene-5-methylhexanoic acid
CID 70273739
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-3-phenylprop-2-enoic acid?
The IUPAC name of 2-ethylsulfanyl-3-phenylprop-2-enoic acid (CID 57205662) is 2-ethylsulfanyl-3-phenylprop-2-enoic acid.
What is the SMILES notation for 2-ethylsulfanyl-3-phenylprop-2-enoic acid?
The canonical SMILES for 2-ethylsulfanyl-3-phenylprop-2-enoic acid is CCSC(=Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-ethylsulfanyl-3-phenylprop-2-enoic acid?
The InChIKey is SOKRNTHGNNEWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c1-2-14-10(11(12)13)8-9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,12,13).
What are the key properties of 2-ethylsulfanyl-3-phenylprop-2-enoic acid?
2-ethylsulfanyl-3-phenylprop-2-enoic acid has a molecular weight of 208.28 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-3-phenylprop-2-enoic acid is sourced from PubChem (CID 57205662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).