N-ethyl-3-hydroxy-4-sulfanylidenepyran-2-carboxamide

C8H9NO3S — CID 54748742

IUPACN-ethyl-3-hydroxy-4-sulfanylidenepyran-2-carboxamide
SMILESCCNC(=O)c1occc(=S)c1O
InChIInChI=1S/C8H9NO3S/c1-2-9-8(11)7-6(10)5(13)3-4-12-7/h3-4,10H,2H2,1H3,(H,9,11)
InChIKeyZKNGKSGBFBBCSS-UHFFFAOYSA-N
MW199.23 g/mol
LogP1.46
Rot. Bonds2

About N-ethyl-3-hydroxy-4-sulfanylidenepyran-2-carboxamide

N-ethyl-3-hydroxy-4-sulfanylidenepyran-2-carboxamide (PubChem CID 54748742) has the molecular formula C8H9NO3S and a molecular weight of 199.23 g/mol. Its IUPAC name is N-ethyl-3-hydroxy-4-sulfanylidenepyran-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-3-hydroxy-4-sulfanylidenepyran-2-carboxamide
PubChem CID54748742
Molecular FormulaC8H9NO3S
Molecular Weight199.23 g/mol
Exact Mass199.03
IUPAC NameN-ethyl-3-hydroxy-4-sulfanylidenepyran-2-carboxamide
SMILESCCNC(=O)c1occc(=S)c1O
InChIInChI=1S/C8H9NO3S/c1-2-9-8(11)7-6(10)5(13)3-4-12-7/h3-4,10H,2H2,1H3,(H,9,11)
InChIKeyZKNGKSGBFBBCSS-UHFFFAOYSA-N
XLogP1.46
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-hydroxy-4-sulfanylidenepyran-2-carboxamide?
The IUPAC name of N-ethyl-3-hydroxy-4-sulfanylidenepyran-2-carboxamide (CID 54748742) is N-ethyl-3-hydroxy-4-sulfanylidenepyran-2-carboxamide.
What is the SMILES notation for N-ethyl-3-hydroxy-4-sulfanylidenepyran-2-carboxamide?
The canonical SMILES for N-ethyl-3-hydroxy-4-sulfanylidenepyran-2-carboxamide is CCNC(=O)c1occc(=S)c1O.
What is the InChIKey of N-ethyl-3-hydroxy-4-sulfanylidenepyran-2-carboxamide?
The InChIKey is ZKNGKSGBFBBCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3S/c1-2-9-8(11)7-6(10)5(13)3-4-12-7/h3-4,10H,2H2,1H3,(H,9,11).
What are the key properties of N-ethyl-3-hydroxy-4-sulfanylidenepyran-2-carboxamide?
N-ethyl-3-hydroxy-4-sulfanylidenepyran-2-carboxamide has a molecular weight of 199.23 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-hydroxy-4-sulfanylidenepyran-2-carboxamide is sourced from PubChem (CID 54748742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).