N-[(1S)-1-cyanoethyl]-5-oxothiolane-3-carboxamide

C8H10N2O2S — CID 130609101

IUPACN-[(1S)-1-cyanoethyl]-5-oxothiolane-3-carboxamide
SMILESC[C@@H](C#N)NC(=O)C1CSC(=O)C1
InChIInChI=1S/C8H10N2O2S/c1-5(3-9)10-8(12)6-2-7(11)13-4-6/h5-6H,2,4H2,1H3,(H,10,12)/t5-,6?/m0/s1
InChIKeyIXNGYVBXQZTGBZ-ZBHICJROSA-N
MW198.25 g/mol
LogP0.29
Rot. Bonds2

About N-[(1S)-1-cyanoethyl]-5-oxothiolane-3-carboxamide

N-[(1S)-1-cyanoethyl]-5-oxothiolane-3-carboxamide (PubChem CID 130609101) has the molecular formula C8H10N2O2S and a molecular weight of 198.25 g/mol. Its IUPAC name is N-[(1S)-1-cyanoethyl]-5-oxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyanoethyl]-5-oxothiolane-3-carboxamide
PubChem CID130609101
Molecular FormulaC8H10N2O2S
Molecular Weight198.25 g/mol
Exact Mass198.05
IUPAC NameN-[(1S)-1-cyanoethyl]-5-oxothiolane-3-carboxamide
SMILESC[C@@H](C#N)NC(=O)C1CSC(=O)C1
InChIInChI=1S/C8H10N2O2S/c1-5(3-9)10-8(12)6-2-7(11)13-4-6/h5-6H,2,4H2,1H3,(H,10,12)/t5-,6?/m0/s1
InChIKeyIXNGYVBXQZTGBZ-ZBHICJROSA-N
XLogP0.29
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyanoethyl]-5-oxothiolane-3-carboxamide?
The IUPAC name of N-[(1S)-1-cyanoethyl]-5-oxothiolane-3-carboxamide (CID 130609101) is N-[(1S)-1-cyanoethyl]-5-oxothiolane-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyanoethyl]-5-oxothiolane-3-carboxamide?
The canonical SMILES for N-[(1S)-1-cyanoethyl]-5-oxothiolane-3-carboxamide is C[C@@H](C#N)NC(=O)C1CSC(=O)C1.
What is the InChIKey of N-[(1S)-1-cyanoethyl]-5-oxothiolane-3-carboxamide?
The InChIKey is IXNGYVBXQZTGBZ-ZBHICJROSA-N. The full InChI is InChI=1S/C8H10N2O2S/c1-5(3-9)10-8(12)6-2-7(11)13-4-6/h5-6H,2,4H2,1H3,(H,10,12)/t5-,6?/m0/s1.
What are the key properties of N-[(1S)-1-cyanoethyl]-5-oxothiolane-3-carboxamide?
N-[(1S)-1-cyanoethyl]-5-oxothiolane-3-carboxamide has a molecular weight of 198.25 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyanoethyl]-5-oxothiolane-3-carboxamide is sourced from PubChem (CID 130609101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).