(E)-3-[4-(3-sulfanylprop-1-enyl)phenyl]prop-2-enoic acid

C12H12O2S — CID 169455690

IUPAC(E)-3-[4-(3-sulfanylprop-1-enyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C=CCS)cc1
InChIInChI=1S/C12H12O2S/c13-12(14)8-7-11-5-3-10(4-6-11)2-1-9-15/h1-8,15H,9H2,(H,13,14)/b2-1?,8-7+
InChIKeyQYVJQBGTDWCSHG-HLCPJXIKSA-N
MW220.29 g/mol
LogP2.73
Rot. Bonds4

About (E)-3-[4-(3-sulfanylprop-1-enyl)phenyl]prop-2-enoic acid

(E)-3-[4-(3-sulfanylprop-1-enyl)phenyl]prop-2-enoic acid (PubChem CID 169455690) has the molecular formula C12H12O2S and a molecular weight of 220.29 g/mol. Its IUPAC name is (E)-3-[4-(3-sulfanylprop-1-enyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(3-sulfanylprop-1-enyl)phenyl]prop-2-enoic acid
PubChem CID169455690
Molecular FormulaC12H12O2S
Molecular Weight220.29 g/mol
Exact Mass220.06
IUPAC Name(E)-3-[4-(3-sulfanylprop-1-enyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C=CCS)cc1
InChIInChI=1S/C12H12O2S/c13-12(14)8-7-11-5-3-10(4-6-11)2-1-9-15/h1-8,15H,9H2,(H,13,14)/b2-1?,8-7+
InChIKeyQYVJQBGTDWCSHG-HLCPJXIKSA-N
XLogP2.73
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-(3-aminoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169464031
(E)-3-[4-(4-aminobut-1-enyl)phenyl]prop-2-enoic acid
CID 170487446
(E)-3-[4-(4-bromobut-1-enyl)phenyl]prop-2-enoic acid
CID 170497968
(E)-3-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)prop-2-enoic acid
CID 175665468
(Z)-3-phenylprop-2-enoic acid
CID 5372954
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
azanium 4-[(E)-2-carboxyethenyl]phenolate
CID 54720228
(E)-3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169482234
tris(3-(4-hydroxyphenyl)prop-2-enoic acid);lanthanum
CID 153328544
(E)-3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]prop-2-enoic acid
CID 170796667
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(3-sulfanylprop-1-enyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(3-sulfanylprop-1-enyl)phenyl]prop-2-enoic acid (CID 169455690) is (E)-3-[4-(3-sulfanylprop-1-enyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(3-sulfanylprop-1-enyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(3-sulfanylprop-1-enyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(C=CCS)cc1.
What is the InChIKey of (E)-3-[4-(3-sulfanylprop-1-enyl)phenyl]prop-2-enoic acid?
The InChIKey is QYVJQBGTDWCSHG-HLCPJXIKSA-N. The full InChI is InChI=1S/C12H12O2S/c13-12(14)8-7-11-5-3-10(4-6-11)2-1-9-15/h1-8,15H,9H2,(H,13,14)/b2-1?,8-7+.
What are the key properties of (E)-3-[4-(3-sulfanylprop-1-enyl)phenyl]prop-2-enoic acid?
(E)-3-[4-(3-sulfanylprop-1-enyl)phenyl]prop-2-enoic acid has a molecular weight of 220.29 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(3-sulfanylprop-1-enyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 169455690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).