(2-fluoro-2-oxo-1-thiophen-3-ylethyl)carbamic acid

C7H6FNO3S — CID 90706487

IUPAC(2-fluoro-2-oxo-1-thiophen-3-ylethyl)carbamic acid
SMILESO=C(O)NC(C(=O)F)c1ccsc1
InChIInChI=1S/C7H6FNO3S/c8-6(10)5(9-7(11)12)4-1-2-13-3-4/h1-3,5,9H,(H,11,12)
InChIKeyJBUVJOBSVCCJII-UHFFFAOYSA-N
MW203.19 g/mol
LogP1.55
Rot. Bonds3

About (2-fluoro-2-oxo-1-thiophen-3-ylethyl)carbamic acid

(2-fluoro-2-oxo-1-thiophen-3-ylethyl)carbamic acid (PubChem CID 90706487) has the molecular formula C7H6FNO3S and a molecular weight of 203.19 g/mol. Its IUPAC name is (2-fluoro-2-oxo-1-thiophen-3-ylethyl)carbamic acid.

Molecular Properties

Compound Name(2-fluoro-2-oxo-1-thiophen-3-ylethyl)carbamic acid
PubChem CID90706487
Molecular FormulaC7H6FNO3S
Molecular Weight203.19 g/mol
Exact Mass203.01
IUPAC Name(2-fluoro-2-oxo-1-thiophen-3-ylethyl)carbamic acid
SMILESO=C(O)NC(C(=O)F)c1ccsc1
InChIInChI=1S/C7H6FNO3S/c8-6(10)5(9-7(11)12)4-1-2-13-3-4/h1-3,5,9H,(H,11,12)
InChIKeyJBUVJOBSVCCJII-UHFFFAOYSA-N
XLogP1.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-fluoro-2-oxo-1-thiophen-3-ylethyl)carbamic acid?
The IUPAC name of (2-fluoro-2-oxo-1-thiophen-3-ylethyl)carbamic acid (CID 90706487) is (2-fluoro-2-oxo-1-thiophen-3-ylethyl)carbamic acid.
What is the SMILES notation for (2-fluoro-2-oxo-1-thiophen-3-ylethyl)carbamic acid?
The canonical SMILES for (2-fluoro-2-oxo-1-thiophen-3-ylethyl)carbamic acid is O=C(O)NC(C(=O)F)c1ccsc1.
What is the InChIKey of (2-fluoro-2-oxo-1-thiophen-3-ylethyl)carbamic acid?
The InChIKey is JBUVJOBSVCCJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6FNO3S/c8-6(10)5(9-7(11)12)4-1-2-13-3-4/h1-3,5,9H,(H,11,12).
What are the key properties of (2-fluoro-2-oxo-1-thiophen-3-ylethyl)carbamic acid?
(2-fluoro-2-oxo-1-thiophen-3-ylethyl)carbamic acid has a molecular weight of 203.19 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-2-oxo-1-thiophen-3-ylethyl)carbamic acid is sourced from PubChem (CID 90706487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).