2-hydroxy-2,2-dithiophen-2-ylacetic acid;hydrate

C10H10O4S2 — CID 141178133

IUPAC2-hydroxy-2,2-dithiophen-2-ylacetic acid;hydrate
SMILESO.O=C(O)C(O)(c1cccs1)c1cccs1
InChIInChI=1S/C10H8O3S2.H2O/c11-9(12)10(13,7-3-1-5-14-7)8-4-2-6-15-8;/h1-6,13H,(H,11,12);1H2
InChIKeyUSBBXJAIVIPVGO-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.31
Rot. Bonds3

About 2-hydroxy-2,2-dithiophen-2-ylacetic acid;hydrate

2-hydroxy-2,2-dithiophen-2-ylacetic acid;hydrate (PubChem CID 141178133) has the molecular formula C10H10O4S2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-hydroxy-2,2-dithiophen-2-ylacetic acid;hydrate.

Molecular Properties

Compound Name2-hydroxy-2,2-dithiophen-2-ylacetic acid;hydrate
PubChem CID141178133
Molecular FormulaC10H10O4S2
Molecular Weight258.32 g/mol
Exact Mass258.00
IUPAC Name2-hydroxy-2,2-dithiophen-2-ylacetic acid;hydrate
SMILESO.O=C(O)C(O)(c1cccs1)c1cccs1
InChIInChI=1S/C10H8O3S2.H2O/c11-9(12)10(13,7-3-1-5-14-7)8-4-2-6-15-8;/h1-6,13H,(H,11,12);1H2
InChIKeyUSBBXJAIVIPVGO-UHFFFAOYSA-N
XLogP1.31
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-hydroxy-1,1-dithiophen-2-ylpropan-2-one
CID 23553455
2-methyl-2-thiophen-2-ylpropanoic acid;hydrochloride
CID 67842906
bromomethane;2-hydroxy-2,2-dithiophen-2-ylacetate
CID 19968462
2-methylbut-3-yn-2-yl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate
CID 15752893
3-amino-3-thiophen-2-ylbutanoic acid
CID 55270951
(1R)-1-phenyl-1-thiophen-2-ylethanol
CID 674763
2-hydroxy-2-methyl-4-oxo-3-thiophen-2-ylbutanoic acid
CID 175736427
methyl 2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylacetate
CID 118798449
2,2-dimethyl-3-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]propanoic acid
CID 119249396
2,2-dimethyl-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]-3-oxopropanoic acid
CID 82821603
2-hydroxy-2,2-dithiophen-2-ylacetic acid;[4-[methyl-[2-(methylamino)ethyl]amino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 159819430
methyl 3-hydroxy-2-methyl-3-thiophen-2-ylbutanoate
CID 72784913

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2,2-dithiophen-2-ylacetic acid;hydrate?
The IUPAC name of 2-hydroxy-2,2-dithiophen-2-ylacetic acid;hydrate (CID 141178133) is 2-hydroxy-2,2-dithiophen-2-ylacetic acid;hydrate.
What is the SMILES notation for 2-hydroxy-2,2-dithiophen-2-ylacetic acid;hydrate?
The canonical SMILES for 2-hydroxy-2,2-dithiophen-2-ylacetic acid;hydrate is O.O=C(O)C(O)(c1cccs1)c1cccs1.
What is the InChIKey of 2-hydroxy-2,2-dithiophen-2-ylacetic acid;hydrate?
The InChIKey is USBBXJAIVIPVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O3S2.H2O/c11-9(12)10(13,7-3-1-5-14-7)8-4-2-6-15-8;/h1-6,13H,(H,11,12);1H2.
What are the key properties of 2-hydroxy-2,2-dithiophen-2-ylacetic acid;hydrate?
2-hydroxy-2,2-dithiophen-2-ylacetic acid;hydrate has a molecular weight of 258.32 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2,2-dithiophen-2-ylacetic acid;hydrate is sourced from PubChem (CID 141178133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).