tert-butyl N-(3-thiophen-2-ylprop-2-ynyl)carbamate

C12H15NO2S — CID 11492408

IUPACtert-butyl N-(3-thiophen-2-ylprop-2-ynyl)carbamate
SMILESCC(C)(C)OC(=O)NCC#Cc1cccs1
InChIInChI=1S/C12H15NO2S/c1-12(2,3)15-11(14)13-8-4-6-10-7-5-9-16-10/h5,7,9H,8H2,1-3H3,(H,13,14)
InChIKeyFOMUGWYNEQYPNH-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.62
Rot. Bonds1

About tert-butyl N-(3-thiophen-2-ylprop-2-ynyl)carbamate

tert-butyl N-(3-thiophen-2-ylprop-2-ynyl)carbamate (PubChem CID 11492408) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is tert-butyl N-(3-thiophen-2-ylprop-2-ynyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-thiophen-2-ylprop-2-ynyl)carbamate
PubChem CID11492408
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Nametert-butyl N-(3-thiophen-2-ylprop-2-ynyl)carbamate
SMILESCC(C)(C)OC(=O)NCC#Cc1cccs1
InChIInChI=1S/C12H15NO2S/c1-12(2,3)15-11(14)13-8-4-6-10-7-5-9-16-10/h5,7,9H,8H2,1-3H3,(H,13,14)
InChIKeyFOMUGWYNEQYPNH-UHFFFAOYSA-N
XLogP2.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.62
H-Bond Donors ≤ 51
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 N-(3-thiophen-2-ylprop-2-ynyl)carbamate?
The IUPAC name of tert-butyl N-(3-thiophen-2-ylprop-2-ynyl)carbamate (CID 11492408) is tert-butyl N-(3-thiophen-2-ylprop-2-ynyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-thiophen-2-ylprop-2-ynyl)carbamate?
The canonical SMILES for tert-butyl N-(3-thiophen-2-ylprop-2-ynyl)carbamate is CC(C)(C)OC(=O)NCC#Cc1cccs1.
What is the InChIKey of tert-butyl N-(3-thiophen-2-ylprop-2-ynyl)carbamate?
The InChIKey is FOMUGWYNEQYPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-12(2,3)15-11(14)13-8-4-6-10-7-5-9-16-10/h5,7,9H,8H2,1-3H3,(H,13,14).
What are the key properties of tert-butyl N-(3-thiophen-2-ylprop-2-ynyl)carbamate?
tert-butyl N-(3-thiophen-2-ylprop-2-ynyl)carbamate has a molecular weight of 237.32 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-thiophen-2-ylprop-2-ynyl)carbamate is sourced from PubChem (CID 11492408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).