(Z)-3-(1-benzothiophen-3-yl)-2-sulfanylprop-2-enoic acid

C11H8O2S2 — CID 134817531

IUPAC(Z)-3-(1-benzothiophen-3-yl)-2-sulfanylprop-2-enoic acid
SMILESO=C(O)/C(S)=C/c1csc2ccccc12
InChIInChI=1S/C11H8O2S2/c12-11(13)9(14)5-7-6-15-10-4-2-1-3-8(7)10/h1-6,14H,(H,12,13)/b9-5-
InChIKeyRAMCKYVBVNEIFT-UITAMQMPSA-N
MW236.32 g/mol
LogP3.26
Rot. Bonds2

About (Z)-3-(1-benzothiophen-3-yl)-2-sulfanylprop-2-enoic acid

(Z)-3-(1-benzothiophen-3-yl)-2-sulfanylprop-2-enoic acid (PubChem CID 134817531) has the molecular formula C11H8O2S2 and a molecular weight of 236.32 g/mol. Its IUPAC name is (Z)-3-(1-benzothiophen-3-yl)-2-sulfanylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(1-benzothiophen-3-yl)-2-sulfanylprop-2-enoic acid
PubChem CID134817531
Molecular FormulaC11H8O2S2
Molecular Weight236.32 g/mol
Exact Mass236.00
IUPAC Name(Z)-3-(1-benzothiophen-3-yl)-2-sulfanylprop-2-enoic acid
SMILESO=C(O)/C(S)=C/c1csc2ccccc12
InChIInChI=1S/C11H8O2S2/c12-11(13)9(14)5-7-6-15-10-4-2-1-3-8(7)10/h1-6,14H,(H,12,13)/b9-5-
InChIKeyRAMCKYVBVNEIFT-UITAMQMPSA-N
XLogP3.26
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1-benzothiophen-3-yl)-2-sulfanylprop-2-enoic acid?
The IUPAC name of (Z)-3-(1-benzothiophen-3-yl)-2-sulfanylprop-2-enoic acid (CID 134817531) is (Z)-3-(1-benzothiophen-3-yl)-2-sulfanylprop-2-enoic acid.
What is the SMILES notation for (Z)-3-(1-benzothiophen-3-yl)-2-sulfanylprop-2-enoic acid?
The canonical SMILES for (Z)-3-(1-benzothiophen-3-yl)-2-sulfanylprop-2-enoic acid is O=C(O)/C(S)=C/c1csc2ccccc12.
What is the InChIKey of (Z)-3-(1-benzothiophen-3-yl)-2-sulfanylprop-2-enoic acid?
The InChIKey is RAMCKYVBVNEIFT-UITAMQMPSA-N. The full InChI is InChI=1S/C11H8O2S2/c12-11(13)9(14)5-7-6-15-10-4-2-1-3-8(7)10/h1-6,14H,(H,12,13)/b9-5-.
What are the key properties of (Z)-3-(1-benzothiophen-3-yl)-2-sulfanylprop-2-enoic acid?
(Z)-3-(1-benzothiophen-3-yl)-2-sulfanylprop-2-enoic acid has a molecular weight of 236.32 g/mol, XLogP of 3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1-benzothiophen-3-yl)-2-sulfanylprop-2-enoic acid is sourced from PubChem (CID 134817531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).