tert-butyl 3-hydroxythieno[2,3-b]thiophene-5-carboxylate

C11H12O3S2 — CID 133061132

IUPACtert-butyl 3-hydroxythieno[2,3-b]thiophene-5-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2c(O)csc2s1
InChIInChI=1S/C11H12O3S2/c1-11(2,3)14-9(13)8-4-6-7(12)5-15-10(6)16-8/h4-5,12H,1-3H3
InChIKeyVXJNUMALWKSUOR-UHFFFAOYSA-N
MW256.35 g/mol
LogP3.62
Rot. Bonds1

About tert-butyl 3-hydroxythieno[2,3-b]thiophene-5-carboxylate

tert-butyl 3-hydroxythieno[2,3-b]thiophene-5-carboxylate (PubChem CID 133061132) has the molecular formula C11H12O3S2 and a molecular weight of 256.35 g/mol. Its IUPAC name is tert-butyl 3-hydroxythieno[2,3-b]thiophene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxythieno[2,3-b]thiophene-5-carboxylate
PubChem CID133061132
Molecular FormulaC11H12O3S2
Molecular Weight256.35 g/mol
Exact Mass256.02
IUPAC Nametert-butyl 3-hydroxythieno[2,3-b]thiophene-5-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2c(O)csc2s1
InChIInChI=1S/C11H12O3S2/c1-11(2,3)14-9(13)8-4-6-7(12)5-15-10(6)16-8/h4-5,12H,1-3H3
InChIKeyVXJNUMALWKSUOR-UHFFFAOYSA-N
XLogP3.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Related Compounds

methyl 3-bromothieno[2,3-b]thiophene-5-carboxylate
CID 133061638
tert-butyl 2-carbamoylthieno[2,3-b]thiophene-5-carboxylate
CID 133062598
tert-butyl 3-amino-1-hydroxythieno[3,2-d]pyrazole-5-carboxylate
CID 143086314
3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid
CID 150499338
tert-butyl 5-methylthiophene-3-carboxylate
CID 101043264
tert-butyl 2-formylthieno[2,3-b]thiophene-5-carboxylate
CID 133063764
ethyl 3-carbamoylthieno[2,3-b]thiophene-5-carboxylate
CID 133062404
tert-butyl 4-bromothieno[2,3-c]pyridine-2-carboxylate
CID 166604363
tert-butyl 4-bromo-5-chlorothiophene-2-carboxylate
CID 119081516
tert-butyl 3-tert-butyl-4-hydroxybenzoate
CID 86036715
ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
CID 4229880
tert-butyl 5-bromothiophene-3-carboxylate
CID 79496398

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxythieno[2,3-b]thiophene-5-carboxylate?
The IUPAC name of tert-butyl 3-hydroxythieno[2,3-b]thiophene-5-carboxylate (CID 133061132) is tert-butyl 3-hydroxythieno[2,3-b]thiophene-5-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxythieno[2,3-b]thiophene-5-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxythieno[2,3-b]thiophene-5-carboxylate is CC(C)(C)OC(=O)c1cc2c(O)csc2s1.
What is the InChIKey of tert-butyl 3-hydroxythieno[2,3-b]thiophene-5-carboxylate?
The InChIKey is VXJNUMALWKSUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S2/c1-11(2,3)14-9(13)8-4-6-7(12)5-15-10(6)16-8/h4-5,12H,1-3H3.
What are the key properties of tert-butyl 3-hydroxythieno[2,3-b]thiophene-5-carboxylate?
tert-butyl 3-hydroxythieno[2,3-b]thiophene-5-carboxylate has a molecular weight of 256.35 g/mol, XLogP of 3.62, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxythieno[2,3-b]thiophene-5-carboxylate is sourced from PubChem (CID 133061132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).