thiophen-2-ylmethyl 2,5-dihydroxybenzoate

C12H10O4S — CID 172638963

IUPACthiophen-2-ylmethyl 2,5-dihydroxybenzoate
SMILESO=C(OCc1cccs1)c1cc(O)ccc1O
InChIInChI=1S/C12H10O4S/c13-8-3-4-11(14)10(6-8)12(15)16-7-9-2-1-5-17-9/h1-6,13-14H,7H2
InChIKeyDWWVEZQYGXOVCO-UHFFFAOYSA-N
MW250.28 g/mol
LogP2.52
Rot. Bonds3

About thiophen-2-ylmethyl 2,5-dihydroxybenzoate

thiophen-2-ylmethyl 2,5-dihydroxybenzoate (PubChem CID 172638963) has the molecular formula C12H10O4S and a molecular weight of 250.28 g/mol. Its IUPAC name is thiophen-2-ylmethyl 2,5-dihydroxybenzoate.

Molecular Properties

Compound Namethiophen-2-ylmethyl 2,5-dihydroxybenzoate
PubChem CID172638963
Molecular FormulaC12H10O4S
Molecular Weight250.28 g/mol
Exact Mass250.03
IUPAC Namethiophen-2-ylmethyl 2,5-dihydroxybenzoate
SMILESO=C(OCc1cccs1)c1cc(O)ccc1O
InChIInChI=1S/C12H10O4S/c13-8-3-4-11(14)10(6-8)12(15)16-7-9-2-1-5-17-9/h1-6,13-14H,7H2
InChIKeyDWWVEZQYGXOVCO-UHFFFAOYSA-N
XLogP2.52
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

thiophen-2-ylmethyl 2-bromo-5-sulfanylbenzoate
CID 107018689
thiophen-2-ylmethyl 4-aminobenzoate
CID 61322513
thiophen-2-ylmethyl 5-bromo-2-chloropyridine-3-carboxylate
CID 62867303
thiophen-2-ylmethyl 2-fluoropyridine-3-carboxylate
CID 107271846
(2-oxo-2-thiophen-2-ylethyl) 2-hydroxy-5-methoxybenzoate
CID 7442140
O-(thiophen-2-ylmethyl) 4-hydroxybenzenecarbothioate
CID 173450161
thiophen-2-ylmethyl 2-amino-6-fluorobenzoate
CID 61233744
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-chloro-2-hydroxybenzoate
CID 18171316
(2-oxo-2-thiophen-2-ylethyl) 5-bromo-2-hydroxybenzoate
CID 7365706
N-ethyl-2,4-dihydroxy-N-(thiophen-2-ylmethyl)benzamide
CID 103602482
thiophen-2-ylmethyl 2-amino-2-thiophen-2-ylacetate
CID 115285074
thiophen-2-ylmethyl 3-amino-2-hydroxypropanoate
CID 66167892

Frequently Asked Questions

What is the IUPAC name of thiophen-2-ylmethyl 2,5-dihydroxybenzoate?
The IUPAC name of thiophen-2-ylmethyl 2,5-dihydroxybenzoate (CID 172638963) is thiophen-2-ylmethyl 2,5-dihydroxybenzoate.
What is the SMILES notation for thiophen-2-ylmethyl 2,5-dihydroxybenzoate?
The canonical SMILES for thiophen-2-ylmethyl 2,5-dihydroxybenzoate is O=C(OCc1cccs1)c1cc(O)ccc1O.
What is the InChIKey of thiophen-2-ylmethyl 2,5-dihydroxybenzoate?
The InChIKey is DWWVEZQYGXOVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4S/c13-8-3-4-11(14)10(6-8)12(15)16-7-9-2-1-5-17-9/h1-6,13-14H,7H2.
What are the key properties of thiophen-2-ylmethyl 2,5-dihydroxybenzoate?
thiophen-2-ylmethyl 2,5-dihydroxybenzoate has a molecular weight of 250.28 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-ylmethyl 2,5-dihydroxybenzoate is sourced from PubChem (CID 172638963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).