2-[(E)-3-phenylprop-2-enyl]sulfanylacetic acid

C11H12O2S — CID 23172742

IUPAC2-[(E)-3-phenylprop-2-enyl]sulfanylacetic acid
SMILESO=C(O)CSC/C=C/c1ccccc1
InChIInChI=1S/C11H12O2S/c12-11(13)9-14-8-4-7-10-5-2-1-3-6-10/h1-7H,8-9H2,(H,12,13)/b7-4+
InChIKeyJOADODYORUVTFT-QPJJXVBHSA-N
MW208.28 g/mol
LogP2.52
Rot. Bonds5

About 2-[(E)-3-phenylprop-2-enyl]sulfanylacetic acid

2-[(E)-3-phenylprop-2-enyl]sulfanylacetic acid (PubChem CID 23172742) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is 2-[(E)-3-phenylprop-2-enyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(E)-3-phenylprop-2-enyl]sulfanylacetic acid
PubChem CID23172742
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Name2-[(E)-3-phenylprop-2-enyl]sulfanylacetic acid
SMILESO=C(O)CSC/C=C/c1ccccc1
InChIInChI=1S/C11H12O2S/c12-11(13)9-14-8-4-7-10-5-2-1-3-6-10/h1-7H,8-9H2,(H,12,13)/b7-4+
InChIKeyJOADODYORUVTFT-QPJJXVBHSA-N
XLogP2.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(E)-3-phenylprop-2-enyl]sulfanylacetate
CID 12522446
N-(4-methylphenyl)-2-[(E)-3-phenylprop-2-enyl]sulfanylacetamide
CID 2118628
[(E)-3-methylsulfanylprop-1-enyl]benzene
CID 5370626
[(E)-3-prop-2-enylsulfanylprop-1-enyl]benzene
CID 15189428
3-benzylsulfanylprop-1-enylbenzene
CID 71388292
4-[[2-[(E)-3-phenylprop-2-enyl]sulfanylacetyl]amino]benzamide
CID 7509862
methylsulfanyl-[(E)-3-phenylprop-2-enyl]sulfanylmethanone
CID 11096252
1-phenyl-2-[(E)-3-phenylprop-2-enyl]sulfanylethanol
CID 75534520
(E)-5-phenylpent-4-enoic acid
CID 5370650
2-[4-(3-phenylprop-2-enylsulfanyl)phenyl]acetic acid
CID 77054679
4-(3-phenylprop-2-enylsulfanylmethyl)phenol
CID 67683497
3-(disulfanyl)prop-1-enylbenzene
CID 173164677

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-phenylprop-2-enyl]sulfanylacetic acid?
The IUPAC name of 2-[(E)-3-phenylprop-2-enyl]sulfanylacetic acid (CID 23172742) is 2-[(E)-3-phenylprop-2-enyl]sulfanylacetic acid.
What is the SMILES notation for 2-[(E)-3-phenylprop-2-enyl]sulfanylacetic acid?
The canonical SMILES for 2-[(E)-3-phenylprop-2-enyl]sulfanylacetic acid is O=C(O)CSC/C=C/c1ccccc1.
What is the InChIKey of 2-[(E)-3-phenylprop-2-enyl]sulfanylacetic acid?
The InChIKey is JOADODYORUVTFT-QPJJXVBHSA-N. The full InChI is InChI=1S/C11H12O2S/c12-11(13)9-14-8-4-7-10-5-2-1-3-6-10/h1-7H,8-9H2,(H,12,13)/b7-4+.
What are the key properties of 2-[(E)-3-phenylprop-2-enyl]sulfanylacetic acid?
2-[(E)-3-phenylprop-2-enyl]sulfanylacetic acid has a molecular weight of 208.28 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-phenylprop-2-enyl]sulfanylacetic acid is sourced from PubChem (CID 23172742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).