tert-butyl 3-(2,5-dimethylthiophen-3-yl)prop-2-ynoate

C13H16O2S — CID 165462529

IUPACtert-butyl 3-(2,5-dimethylthiophen-3-yl)prop-2-ynoate
SMILESCc1cc(C#CC(=O)OC(C)(C)C)c(C)s1
InChIInChI=1S/C13H16O2S/c1-9-8-11(10(2)16-9)6-7-12(14)15-13(3,4)5/h8H,1-5H3
InChIKeyBWWTUFSOSAOPMI-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.06
Rot. Bonds

About tert-butyl 3-(2,5-dimethylthiophen-3-yl)prop-2-ynoate

tert-butyl 3-(2,5-dimethylthiophen-3-yl)prop-2-ynoate (PubChem CID 165462529) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is tert-butyl 3-(2,5-dimethylthiophen-3-yl)prop-2-ynoate.

Molecular Properties

Compound Nametert-butyl 3-(2,5-dimethylthiophen-3-yl)prop-2-ynoate
PubChem CID165462529
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Nametert-butyl 3-(2,5-dimethylthiophen-3-yl)prop-2-ynoate
SMILESCc1cc(C#CC(=O)OC(C)(C)C)c(C)s1
InChIInChI=1S/C13H16O2S/c1-9-8-11(10(2)16-9)6-7-12(14)15-13(3,4)5/h8H,1-5H3
InChIKeyBWWTUFSOSAOPMI-UHFFFAOYSA-N
XLogP3.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,5-dimethylthiophen-3-yl)prop-2-ynoate?
The IUPAC name of tert-butyl 3-(2,5-dimethylthiophen-3-yl)prop-2-ynoate (CID 165462529) is tert-butyl 3-(2,5-dimethylthiophen-3-yl)prop-2-ynoate.
What is the SMILES notation for tert-butyl 3-(2,5-dimethylthiophen-3-yl)prop-2-ynoate?
The canonical SMILES for tert-butyl 3-(2,5-dimethylthiophen-3-yl)prop-2-ynoate is Cc1cc(C#CC(=O)OC(C)(C)C)c(C)s1.
What is the InChIKey of tert-butyl 3-(2,5-dimethylthiophen-3-yl)prop-2-ynoate?
The InChIKey is BWWTUFSOSAOPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-9-8-11(10(2)16-9)6-7-12(14)15-13(3,4)5/h8H,1-5H3.
What are the key properties of tert-butyl 3-(2,5-dimethylthiophen-3-yl)prop-2-ynoate?
tert-butyl 3-(2,5-dimethylthiophen-3-yl)prop-2-ynoate has a molecular weight of 236.34 g/mol, XLogP of 3.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,5-dimethylthiophen-3-yl)prop-2-ynoate is sourced from PubChem (CID 165462529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).