tert-butyl 3-(thiadiazol-4-yl)prop-2-ynoate

C9H10N2O2S — CID 165462531

IUPACtert-butyl 3-(thiadiazol-4-yl)prop-2-ynoate
SMILESCC(C)(C)OC(=O)C#Cc1csnn1
InChIInChI=1S/C9H10N2O2S/c1-9(2,3)13-8(12)5-4-7-6-14-11-10-7/h6H,1-3H3
InChIKeyJGCDXKRGDHFQCO-UHFFFAOYSA-N
MW210.26 g/mol
LogP1.23
Rot. Bonds

About tert-butyl 3-(thiadiazol-4-yl)prop-2-ynoate

tert-butyl 3-(thiadiazol-4-yl)prop-2-ynoate (PubChem CID 165462531) has the molecular formula C9H10N2O2S and a molecular weight of 210.26 g/mol. Its IUPAC name is tert-butyl 3-(thiadiazol-4-yl)prop-2-ynoate.

Molecular Properties

Compound Nametert-butyl 3-(thiadiazol-4-yl)prop-2-ynoate
PubChem CID165462531
Molecular FormulaC9H10N2O2S
Molecular Weight210.26 g/mol
Exact Mass210.05
IUPAC Nametert-butyl 3-(thiadiazol-4-yl)prop-2-ynoate
SMILESCC(C)(C)OC(=O)C#Cc1csnn1
InChIInChI=1S/C9H10N2O2S/c1-9(2,3)13-8(12)5-4-7-6-14-11-10-7/h6H,1-3H3
InChIKeyJGCDXKRGDHFQCO-UHFFFAOYSA-N
XLogP1.23
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl but-2-ynedioate
CID 545317
tert-butyl 3-(6-methyl-3-pyridinyl)prop-2-ynoate
CID 165467310
tert-butyl 3-(4-fluorophenyl)prop-2-ynoate
CID 165458920
tert-butyl 3-(4-chlorophenyl)prop-2-ynoate
CID 102407718
tert-butyl 3-(2,5-dimethylthiophen-3-yl)prop-2-ynoate
CID 165462529
tert-butyl 3-(2-methylphenyl)prop-2-ynoate
CID 102407719
tert-butyl 4,4-dimethylpent-2-ynoate
CID 12840210
tert-butyl N-[1-(thiadiazol-4-yl)ethyl]carbamate
CID 130913963
tert-butyl N-[(2S)-2,4-dimethyl-2-(thiadiazol-4-ylmethylamino)pentyl]carbamate
CID 129413596
ditert-butyl 4-amino-4-methylpent-2-ynedioate
CID 91256516
tert-butyl 3-(5-hydroxy-2-methoxyphenyl)prop-2-ynoate
CID 165451854
tert-butyl 3-[2-(methoxymethoxy)phenyl]prop-2-ynoate
CID 102577827

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(thiadiazol-4-yl)prop-2-ynoate?
The IUPAC name of tert-butyl 3-(thiadiazol-4-yl)prop-2-ynoate (CID 165462531) is tert-butyl 3-(thiadiazol-4-yl)prop-2-ynoate.
What is the SMILES notation for tert-butyl 3-(thiadiazol-4-yl)prop-2-ynoate?
The canonical SMILES for tert-butyl 3-(thiadiazol-4-yl)prop-2-ynoate is CC(C)(C)OC(=O)C#Cc1csnn1.
What is the InChIKey of tert-butyl 3-(thiadiazol-4-yl)prop-2-ynoate?
The InChIKey is JGCDXKRGDHFQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2S/c1-9(2,3)13-8(12)5-4-7-6-14-11-10-7/h6H,1-3H3.
What are the key properties of tert-butyl 3-(thiadiazol-4-yl)prop-2-ynoate?
tert-butyl 3-(thiadiazol-4-yl)prop-2-ynoate has a molecular weight of 210.26 g/mol, XLogP of 1.23, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(thiadiazol-4-yl)prop-2-ynoate is sourced from PubChem (CID 165462531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).