lithium tert-butyl 2H-thiophen-2-ide-5-carboxylate

C9H11LiO2S — CID 164805918

IUPAClithium tert-butyl 2H-thiophen-2-ide-5-carboxylate
SMILESCC(C)(C)OC(=O)c1cc[c-]s1.[Li+]
InChIInChI=1S/C9H11O2S.Li/c1-9(2,3)11-8(10)7-5-4-6-12-7;/h4-5H,1-3H3;/q-1;+1
InChIKeyRBMDAIWBSFJLHI-UHFFFAOYSA-N
MW190.19 g/mol
LogP-0.49
Rot. Bonds1

About lithium tert-butyl 2H-thiophen-2-ide-5-carboxylate

lithium tert-butyl 2H-thiophen-2-ide-5-carboxylate (PubChem CID 164805918) has the molecular formula C9H11LiO2S and a molecular weight of 190.19 g/mol. Its IUPAC name is lithium tert-butyl 2H-thiophen-2-ide-5-carboxylate.

Molecular Properties

Compound Namelithium tert-butyl 2H-thiophen-2-ide-5-carboxylate
PubChem CID164805918
Molecular FormulaC9H11LiO2S
Molecular Weight190.19 g/mol
Exact Mass190.06
IUPAC Namelithium tert-butyl 2H-thiophen-2-ide-5-carboxylate
SMILESCC(C)(C)OC(=O)c1cc[c-]s1.[Li+]
InChIInChI=1S/C9H11O2S.Li/c1-9(2,3)11-8(10)7-5-4-6-12-7;/h4-5H,1-3H3;/q-1;+1
InChIKeyRBMDAIWBSFJLHI-UHFFFAOYSA-N
XLogP-0.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 5-0.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 119081516
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tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]benzoate
CID 173271816
tert-butyl 2-bromo-4-chloropyridine-3-carboxylate
CID 166524653
tert-butyl 3-methylsulfonyl-1,2-thiazole-5-carboxylate
CID 116688224
3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid
CID 150499338
tert-butyl 5-(3-oxopropyl)thiophene-2-carboxylate
CID 54099193
tert-butyl 5-(2-aminoethyl)thiophene-2-carboxylate;hydrochloride
CID 67398215
CID 162139404
CID 162139404
tert-butyl 2-carbamoylthieno[2,3-b]thiophene-5-carboxylate
CID 133062598
tert-butyl [1,3]thiazolo[4,5-c]pyridine-2-carboxylate
CID 133059343

Frequently Asked Questions

What is the IUPAC name of lithium tert-butyl 2H-thiophen-2-ide-5-carboxylate?
The IUPAC name of lithium tert-butyl 2H-thiophen-2-ide-5-carboxylate (CID 164805918) is lithium tert-butyl 2H-thiophen-2-ide-5-carboxylate.
What is the SMILES notation for lithium tert-butyl 2H-thiophen-2-ide-5-carboxylate?
The canonical SMILES for lithium tert-butyl 2H-thiophen-2-ide-5-carboxylate is CC(C)(C)OC(=O)c1cc[c-]s1.[Li+].
What is the InChIKey of lithium tert-butyl 2H-thiophen-2-ide-5-carboxylate?
The InChIKey is RBMDAIWBSFJLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11O2S.Li/c1-9(2,3)11-8(10)7-5-4-6-12-7;/h4-5H,1-3H3;/q-1;+1.
What are the key properties of lithium tert-butyl 2H-thiophen-2-ide-5-carboxylate?
lithium tert-butyl 2H-thiophen-2-ide-5-carboxylate has a molecular weight of 190.19 g/mol, XLogP of -0.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium tert-butyl 2H-thiophen-2-ide-5-carboxylate is sourced from PubChem (CID 164805918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).