1-thiophen-2-ylprop-2-enyl hydrogen carbonate

C8H8O3S — CID 101142664

IUPAC1-thiophen-2-ylprop-2-enyl hydrogen carbonate
SMILESC=CC(OC(=O)O)c1cccs1
InChIInChI=1S/C8H8O3S/c1-2-6(11-8(9)10)7-4-3-5-12-7/h2-6H,1H2,(H,9,10)
InChIKeyXBTUQFKRNYVXHS-UHFFFAOYSA-N
MW184.22 g/mol
LogP2.67
Rot. Bonds3

About 1-thiophen-2-ylprop-2-enyl hydrogen carbonate

1-thiophen-2-ylprop-2-enyl hydrogen carbonate (PubChem CID 101142664) has the molecular formula C8H8O3S and a molecular weight of 184.22 g/mol. Its IUPAC name is 1-thiophen-2-ylprop-2-enyl hydrogen carbonate.

Molecular Properties

Compound Name1-thiophen-2-ylprop-2-enyl hydrogen carbonate
PubChem CID101142664
Molecular FormulaC8H8O3S
Molecular Weight184.22 g/mol
Exact Mass184.02
IUPAC Name1-thiophen-2-ylprop-2-enyl hydrogen carbonate
SMILESC=CC(OC(=O)O)c1cccs1
InChIInChI=1S/C8H8O3S/c1-2-6(11-8(9)10)7-4-3-5-12-7/h2-6H,1H2,(H,9,10)
InChIKeyXBTUQFKRNYVXHS-UHFFFAOYSA-N
XLogP2.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-thiophen-2-ylprop-2-enyl hydrogen carbonate?
The IUPAC name of 1-thiophen-2-ylprop-2-enyl hydrogen carbonate (CID 101142664) is 1-thiophen-2-ylprop-2-enyl hydrogen carbonate.
What is the SMILES notation for 1-thiophen-2-ylprop-2-enyl hydrogen carbonate?
The canonical SMILES for 1-thiophen-2-ylprop-2-enyl hydrogen carbonate is C=CC(OC(=O)O)c1cccs1.
What is the InChIKey of 1-thiophen-2-ylprop-2-enyl hydrogen carbonate?
The InChIKey is XBTUQFKRNYVXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3S/c1-2-6(11-8(9)10)7-4-3-5-12-7/h2-6H,1H2,(H,9,10).
What are the key properties of 1-thiophen-2-ylprop-2-enyl hydrogen carbonate?
1-thiophen-2-ylprop-2-enyl hydrogen carbonate has a molecular weight of 184.22 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-2-ylprop-2-enyl hydrogen carbonate is sourced from PubChem (CID 101142664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).