(E)-3-hydroxy-3-thiophen-2-ylprop-2-enedithioic acid

C7H6OS3 — CID 135491097

IUPAC(E)-3-hydroxy-3-thiophen-2-ylprop-2-enedithioic acid
SMILESO/C(=C/C(=S)S)c1cccs1
InChIInChI=1S/C7H6OS3/c8-5(4-7(9)10)6-2-1-3-11-6/h1-4,8H,(H,9,10)/b5-4+
InChIKeyBWJBHKSNONMOMW-SNAWJCMRSA-N
MW202.33 g/mol
LogP2.90
Rot. Bonds2

About (E)-3-hydroxy-3-thiophen-2-ylprop-2-enedithioic acid

(E)-3-hydroxy-3-thiophen-2-ylprop-2-enedithioic acid (PubChem CID 135491097) has the molecular formula C7H6OS3 and a molecular weight of 202.33 g/mol. Its IUPAC name is (E)-3-hydroxy-3-thiophen-2-ylprop-2-enedithioic acid.

Molecular Properties

Compound Name(E)-3-hydroxy-3-thiophen-2-ylprop-2-enedithioic acid
PubChem CID135491097
Molecular FormulaC7H6OS3
Molecular Weight202.33 g/mol
Exact Mass201.96
IUPAC Name(E)-3-hydroxy-3-thiophen-2-ylprop-2-enedithioic acid
SMILESO/C(=C/C(=S)S)c1cccs1
InChIInChI=1S/C7H6OS3/c8-5(4-7(9)10)6-2-1-3-11-6/h1-4,8H,(H,9,10)/b5-4+
InChIKeyBWJBHKSNONMOMW-SNAWJCMRSA-N
XLogP2.90
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.33
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-thiophen-2-ylprop-1-en-1-ol
CID 68622229
(Z)-1-amino-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one
CID 82504052
2-(1,2,2-trithiophen-2-ylethenyl)thiophene
CID 15249530
2-(1-thiophen-2-ylprop-1-enyl)thiophene
CID 154192160
thiophene-2-carboxylic acid;dihydrochloride
CID 142681507
CID 11204853
CID 11204853
N,N,N',N'-tetramethylethane-1,2-diamine;bis(1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one);zinc
CID 171369823
(E)-but-2-enedioic acid;thiophene-2-carboxylic acid
CID 172841521
2-[(E)-1,2-diphenyl-2-thiophen-2-ylethenyl]thiophene
CID 10688838
formaldehyde;thiophene-2-carboxylic acid
CID 158716916
(Z)-2-deuterio-4,4,4-trifluoro-1-thiophen-2-ylbut-1-ene-1,3-diol
CID 58914155
2-oxo-2-thiophen-2-ylacetaldehyde
CID 5272214

Frequently Asked Questions

What is the IUPAC name of (E)-3-hydroxy-3-thiophen-2-ylprop-2-enedithioic acid?
The IUPAC name of (E)-3-hydroxy-3-thiophen-2-ylprop-2-enedithioic acid (CID 135491097) is (E)-3-hydroxy-3-thiophen-2-ylprop-2-enedithioic acid.
What is the SMILES notation for (E)-3-hydroxy-3-thiophen-2-ylprop-2-enedithioic acid?
The canonical SMILES for (E)-3-hydroxy-3-thiophen-2-ylprop-2-enedithioic acid is O/C(=C/C(=S)S)c1cccs1.
What is the InChIKey of (E)-3-hydroxy-3-thiophen-2-ylprop-2-enedithioic acid?
The InChIKey is BWJBHKSNONMOMW-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H6OS3/c8-5(4-7(9)10)6-2-1-3-11-6/h1-4,8H,(H,9,10)/b5-4+.
What are the key properties of (E)-3-hydroxy-3-thiophen-2-ylprop-2-enedithioic acid?
(E)-3-hydroxy-3-thiophen-2-ylprop-2-enedithioic acid has a molecular weight of 202.33 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-hydroxy-3-thiophen-2-ylprop-2-enedithioic acid is sourced from PubChem (CID 135491097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).