(E)-3-thiophen-2-ylsulfinylprop-2-enoic acid

C7H6O3S2 — CID 106435984

IUPAC(E)-3-thiophen-2-ylsulfinylprop-2-enoic acid
SMILESO=C(O)/C=C/S(=O)c1cccs1
InChIInChI=1S/C7H6O3S2/c8-6(9)3-5-12(10)7-2-1-4-11-7/h1-5H,(H,8,9)/b5-3+
InChIKeyPLXCYRJUQFBIRQ-HWKANZROSA-N
MW202.26 g/mol
LogP1.45
Rot. Bonds3

About (E)-3-thiophen-2-ylsulfinylprop-2-enoic acid

(E)-3-thiophen-2-ylsulfinylprop-2-enoic acid (PubChem CID 106435984) has the molecular formula C7H6O3S2 and a molecular weight of 202.26 g/mol. Its IUPAC name is (E)-3-thiophen-2-ylsulfinylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-thiophen-2-ylsulfinylprop-2-enoic acid
PubChem CID106435984
Molecular FormulaC7H6O3S2
Molecular Weight202.26 g/mol
Exact Mass201.98
IUPAC Name(E)-3-thiophen-2-ylsulfinylprop-2-enoic acid
SMILESO=C(O)/C=C/S(=O)c1cccs1
InChIInChI=1S/C7H6O3S2/c8-6(9)3-5-12(10)7-2-1-4-11-7/h1-5H,(H,8,9)/b5-3+
InChIKeyPLXCYRJUQFBIRQ-HWKANZROSA-N
XLogP1.45
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.45
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-thiophen-2-ylsulfinylprop-2-enoic acid?
The IUPAC name of (E)-3-thiophen-2-ylsulfinylprop-2-enoic acid (CID 106435984) is (E)-3-thiophen-2-ylsulfinylprop-2-enoic acid.
What is the SMILES notation for (E)-3-thiophen-2-ylsulfinylprop-2-enoic acid?
The canonical SMILES for (E)-3-thiophen-2-ylsulfinylprop-2-enoic acid is O=C(O)/C=C/S(=O)c1cccs1.
What is the InChIKey of (E)-3-thiophen-2-ylsulfinylprop-2-enoic acid?
The InChIKey is PLXCYRJUQFBIRQ-HWKANZROSA-N. The full InChI is InChI=1S/C7H6O3S2/c8-6(9)3-5-12(10)7-2-1-4-11-7/h1-5H,(H,8,9)/b5-3+.
What are the key properties of (E)-3-thiophen-2-ylsulfinylprop-2-enoic acid?
(E)-3-thiophen-2-ylsulfinylprop-2-enoic acid has a molecular weight of 202.26 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-thiophen-2-ylsulfinylprop-2-enoic acid is sourced from PubChem (CID 106435984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).