(E)-4-oxo-4-(5-propylsulfanylthiophen-2-yl)but-2-enoic acid

C11H12O3S2 — CID 82052479

IUPAC(E)-4-oxo-4-(5-propylsulfanylthiophen-2-yl)but-2-enoic acid
SMILESCCCSc1ccc(C(=O)/C=C/C(=O)O)s1
InChIInChI=1S/C11H12O3S2/c1-2-7-15-11-6-4-9(16-11)8(12)3-5-10(13)14/h3-6H,2,7H2,1H3,(H,13,14)/b5-3+
InChIKeyRRGKWDWUDNZINL-HWKANZROSA-N
MW256.35 g/mol
LogP3.07
Rot. Bonds6

About (E)-4-oxo-4-(5-propylsulfanylthiophen-2-yl)but-2-enoic acid

(E)-4-oxo-4-(5-propylsulfanylthiophen-2-yl)but-2-enoic acid (PubChem CID 82052479) has the molecular formula C11H12O3S2 and a molecular weight of 256.35 g/mol. Its IUPAC name is (E)-4-oxo-4-(5-propylsulfanylthiophen-2-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-(5-propylsulfanylthiophen-2-yl)but-2-enoic acid
PubChem CID82052479
Molecular FormulaC11H12O3S2
Molecular Weight256.35 g/mol
Exact Mass256.02
IUPAC Name(E)-4-oxo-4-(5-propylsulfanylthiophen-2-yl)but-2-enoic acid
SMILESCCCSc1ccc(C(=O)/C=C/C(=O)O)s1
InChIInChI=1S/C11H12O3S2/c1-2-7-15-11-6-4-9(16-11)8(12)3-5-10(13)14/h3-6H,2,7H2,1H3,(H,13,14)/b5-3+
InChIKeyRRGKWDWUDNZINL-HWKANZROSA-N
XLogP3.07
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(5-bromothiophen-2-yl)-4-oxobut-2-enoic acid
CID 53396221
1-(5-tetradecylsulfanylthiophen-2-yl)ethanone
CID 71390469
1-[5-(2-chloroethylsulfanyl)thiophen-2-yl]ethanone
CID 15285857
3-[5-(propylsulfanylmethyl)thiophen-2-yl]prop-2-enoic acid
CID 76918385
(E)-1-(5-bromothiophen-2-yl)-3-ethoxyprop-2-en-1-one
CID 63710966
1-(5-bromothiophen-2-yl)-3-ethoxyprop-2-en-1-one
CID 76951531
(E)-but-2-enedioic acid;ethanamine
CID 173189224
2-propylsulfanyl-5-thiophen-2-ylthiophene
CID 100914409
(E)-3-(4-propylsulfanylphenyl)but-2-enoic acid
CID 83958388
ethyl 5-[(E)-but-2-enoyl]thiophene-2-carboxylate
CID 146010349
(E)-3-[5-(propylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 109375185
(2-aminophenyl)-(5-ethylsulfanylthiophen-2-yl)methanone
CID 82073374

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-(5-propylsulfanylthiophen-2-yl)but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-(5-propylsulfanylthiophen-2-yl)but-2-enoic acid (CID 82052479) is (E)-4-oxo-4-(5-propylsulfanylthiophen-2-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-(5-propylsulfanylthiophen-2-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-(5-propylsulfanylthiophen-2-yl)but-2-enoic acid is CCCSc1ccc(C(=O)/C=C/C(=O)O)s1.
What is the InChIKey of (E)-4-oxo-4-(5-propylsulfanylthiophen-2-yl)but-2-enoic acid?
The InChIKey is RRGKWDWUDNZINL-HWKANZROSA-N. The full InChI is InChI=1S/C11H12O3S2/c1-2-7-15-11-6-4-9(16-11)8(12)3-5-10(13)14/h3-6H,2,7H2,1H3,(H,13,14)/b5-3+.
What are the key properties of (E)-4-oxo-4-(5-propylsulfanylthiophen-2-yl)but-2-enoic acid?
(E)-4-oxo-4-(5-propylsulfanylthiophen-2-yl)but-2-enoic acid has a molecular weight of 256.35 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-(5-propylsulfanylthiophen-2-yl)but-2-enoic acid is sourced from PubChem (CID 82052479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).