2-sulfanyl-3-thiophen-2-ylprop-2-enoic acid;hydrate

C7H8O3S2 — CID 71375341

IUPAC2-sulfanyl-3-thiophen-2-ylprop-2-enoic acid;hydrate
SMILESO.O=C(O)C(S)=Cc1cccs1
InChIInChI=1S/C7H6O2S2.H2O/c8-7(9)6(10)4-5-2-1-3-11-5;/h1-4,10H,(H,8,9);1H2
InChIKeyIHOIVNSXPBURFN-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.28
Rot. Bonds2

About 2-sulfanyl-3-thiophen-2-ylprop-2-enoic acid;hydrate

2-sulfanyl-3-thiophen-2-ylprop-2-enoic acid;hydrate (PubChem CID 71375341) has the molecular formula C7H8O3S2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-sulfanyl-3-thiophen-2-ylprop-2-enoic acid;hydrate.

Molecular Properties

Compound Name2-sulfanyl-3-thiophen-2-ylprop-2-enoic acid;hydrate
PubChem CID71375341
Molecular FormulaC7H8O3S2
Molecular Weight204.27 g/mol
Exact Mass203.99
IUPAC Name2-sulfanyl-3-thiophen-2-ylprop-2-enoic acid;hydrate
SMILESO.O=C(O)C(S)=Cc1cccs1
InChIInChI=1S/C7H6O2S2.H2O/c8-7(9)6(10)4-5-2-1-3-11-5;/h1-4,10H,(H,8,9);1H2
InChIKeyIHOIVNSXPBURFN-UHFFFAOYSA-N
XLogP1.28
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.28
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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Related Compounds

2-(thiophen-2-ylmethylidene)propanedioic acid
CID 4714957
(E)-2-amino-3-thiophen-2-ylprop-2-enoic acid
CID 104830865
(E)-2-chloro-3-thiophen-2-ylprop-2-enoic acid
CID 88503797
2-(thiophen-2-ylmethylidene)propanediamide
CID 5079332
2-(4-cyanophenyl)-3-thiophen-2-ylprop-2-enoic acid
CID 68625793
methyl (Z)-2-hydroxy-3-thiophen-2-ylprop-2-enoate
CID 52985524
(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl chloride
CID 15335281
(Z)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-3-thiophen-2-ylprop-2-enoic acid
CID 83951585
2-(thiophen-2-ylmethylidene)butanal
CID 79001686
(E)-2-phenyl-3-thiophen-2-ylprop-2-enal
CID 10584747
(E)-N,N,2-trimethyl-3-thiophen-2-ylprop-2-enamide
CID 14383806
(E)-3-thiophen-2-ylprop-2-enoic acid;hydrochloride
CID 88528301

Frequently Asked Questions

What is the IUPAC name of 2-sulfanyl-3-thiophen-2-ylprop-2-enoic acid;hydrate?
The IUPAC name of 2-sulfanyl-3-thiophen-2-ylprop-2-enoic acid;hydrate (CID 71375341) is 2-sulfanyl-3-thiophen-2-ylprop-2-enoic acid;hydrate.
What is the SMILES notation for 2-sulfanyl-3-thiophen-2-ylprop-2-enoic acid;hydrate?
The canonical SMILES for 2-sulfanyl-3-thiophen-2-ylprop-2-enoic acid;hydrate is O.O=C(O)C(S)=Cc1cccs1.
What is the InChIKey of 2-sulfanyl-3-thiophen-2-ylprop-2-enoic acid;hydrate?
The InChIKey is IHOIVNSXPBURFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2S2.H2O/c8-7(9)6(10)4-5-2-1-3-11-5;/h1-4,10H,(H,8,9);1H2.
What are the key properties of 2-sulfanyl-3-thiophen-2-ylprop-2-enoic acid;hydrate?
2-sulfanyl-3-thiophen-2-ylprop-2-enoic acid;hydrate has a molecular weight of 204.27 g/mol, XLogP of 1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanyl-3-thiophen-2-ylprop-2-enoic acid;hydrate is sourced from PubChem (CID 71375341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).